Multifragmentation calculated with relativistic forces
Feldmeier, H; Papp, G
1995-01-01
A saturating hamiltonian is presented in a relativistically covariant formalism. The interaction is described by scalar and vector mesons, with coupling strengths adjusted to the nuclear matter. No explicit density depe ndence is assumed. The hamiltonian is applied in a QMD calculation to determine the fragment distribution in O + Br collision at different energies (50 -- 200 MeV/u) to test the applicability of the model at low energies. The results are compared with experiment and with previous non-relativistic calculations. PACS: 25.70Mn, 25.75.+r
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
Roy, Sourav; Majumder, Sonjoy
2014-01-01
Hyperfine constants and anomalies of ground as well as few low lying excited states of $^{113,115,117}$In III are studied with highly correlated relativistic coupled-cluster theory. The ground state hyperfine splitting of $^{115}$In III is estimated to be 106.8 GHz. A shift of almost 1.9 GHz of the above frequency has been calculated due to modified nuclear dipole moment. This splitting result shows its applicability as communication band and frequency standards at $10^{-11}$ sec. Correlations study of hyperfine constants indicates a few distinct features of many-body effects in the wave-functions in and near the nuclear region of this ion. Astrophysically important forbidden transition amplitudes are estimated for the first time in the literature to our knowledge. The calculated oscillator strengths of few allowed transitions are compared with recent experimental and theoretical results wherever available.
SUDIP SASMAL; KAUSHIK TALUKDAR; MALAYA K NAYAK; NAYANA VAVAL; SOURAV PAL
2016-10-01
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 calculated by the extended coupled-cluster (ECC) method reported in Phys. Rev. A 91 022512 (2015). All these results are compared with the available experimental values. The Z-vector results are found to be in better agreement with the experimental values than those of the ECC values.
Christiansen, P.A.; Pitzer, K.S.
1980-07-01
The dissociation curve for the ground state of TlH was computed using a relativistic {omega}-{omega} coupling formalism. The relativistic effects represented by the Dirac equation were introduced using effective potentials generated from atomic Dirac-Fock wave functions using a generalization of the improved effective potential formulation of Christiansen, Lee, and Pitzer. The multiconfiguration SCF treatment used is a generalization of the two-component molecular spinor formalism of Lee, Ermler, and Pitzer. Using a five configuration wave function we were able to obtain approximately 85% of the experimental dissociation energy. Our computations indicate that the bond is principally sigma in form, despite the large spin-orbit splitting in atomic thallium. Furthermore the bond appears to be slightly ionic (Tl{sup +}H{sup -}) with about 0.3 extra electron charge on the hydrogen.
Relativistic calculations of coalescing binary neutron stars
Joshua Faber; Phillippe Grandclément; Frederic Rasio
2004-10-01
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 quasi-circular orbits of equilibrium solutions. By adding a radiation reaction treatment, we compute the full evolution of a coalescing binary neutron star system. We find that the amount of mass ejected from the system, much less than a per cent, is greatly reduced by the inclusion of relativistic gravitation. The gravity wave energy spectrum shows a clear divergence away from the Newtonian point-mass form, consistent with the form derived from relativistic quasi-equilibrium fluid sequences.
Relativistic Few-Body Hadronic Physics Calculations
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
Scaling Calculations for a Relativistic Gyrotron.
2014-09-26
a relativistic gyrotron. The results of calculations are given in Section 3. The non- linear , slow-time-scale equations of motion used for these...corresponds to a cylindrical resonator and a thin annular electron beam ;, " with the beam radius chosen to coincide with a maximum of the resonator...entering the cavity. A tractable set of non- linear equations based on a slow-time-scale formulation developed previously was used. For this
Relativistic Band Calculation and the Optical Properties of Gold
Christensen, N Egede; Seraphin, B. O.
1971-01-01
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....... It is shown that the photoemission results are extremely well described in terms of a model assuming all transitions to be direct whereas a nondirect model fails. The ε2 profile calculated in a crude model assuming constant matrix elements matches well the corresponding experimental results. The calculated...... and comparison to the observed temperature shifts of the elements of structure in the experimental ε2 function. Such structure may originate in extended rather than localized regions of k→ space. In contrast, critical-point transitions show up clearly in modulated reflectance spectra, and all elements...
a Relativistic Calculation of Baryon Masses
Giammarco, Joseph Michael
1990-01-01
We calculate ground state baryon masses using a saddle-point variational (SPV) method, which permits us the use of fully relativistic 4-component Dirac spinors without the need for positive energy projection operators. This variational approach has been shown to work in the relativistic domain for one particle in an external potential (Dirac equation). We have extended its use to the relativistic 3-body Breit equation. Our procedure is as follows: we pick a trial wave function having the appropriate spin, flavor and color dependence. This can be accomplished with a non-symmetric relativistic spatial wave function having two different size parameters if the the first two quarks are always chosen to be identical. We than calculate an energy eigenvalue for the particle state and vary the parameters in our wave function to search for a "saddle-point". We minimize the energy with respect to the two size parameters and maximize with respect to two parameters that measure the contribution from the negative-energy states. This gives the baryon's mass as a function of four input parameters: the masses of the up, down and strange quarks (m_{u=d },m_{s}), and the strength of the coupling constants for the potentials ( alpha_{s},mu). We do this for the eight Baryon ground states and fit these to experimental data. This fit gives the values of the input parameters. For the potentials we use a coulombic term to represent one-gluon exchange and a linear term for confinement. For both terms we include a retardation term required by relativity. We also add delta function and spin-spin terms to account for the large contribution of the coulomb interaction at the origin. The results we obtain from our SPV method are in good agreement with experimental data. The actual search for the saddle-point parameters and the fitting of the quark masses and the values of the coupling strengths was done on a CDC Cyber 860.
Lee, Y.S.
1977-11-01
The effects of the 4f shell of electrons and the relativity of valence electrons are compared. The effect of 4f shell (lanthanide contraction) is estimated from the numerical Hartree-Fock (HF) calculations of pseudo-atoms corresponding to Hf, Re, Au, Hg, Tl, Pb and Bi without 4f electrons and with atomic numbers reduced by 14. The relativistic effect estimated from the numerical Dirac-Hartree-Fock (DHF) calculations of those atoms is comparable in the magnitude with that of the 4f shell of electrons. Both are larger for 6s than for 5d or 6p electrons. The various relativistic effects on valence electrons are discussed in detail to determine the proper level of the approximation for the valence electron calculations of systems with heavy elements. An effective core potential system has been developed for heavy atoms in which relativistic effects are included in the effective potentials.
He, Liming; Zhu, Yunxia; Zhang, Meng; Tu, Yaoquan
2011-11-01
We present a new second-order representation of the relativistic Hartree-Fock equation, which can be solved by the standard Hartree-Fock technique. An alternative reduction for the magnetic part of the Breit interaction is presented in an explicit expression. A corresponding program has been developed, which improves significantly the scaled linear mesh introduced by Herman and Skillman. The structures for a number of atoms and ions are calculated and the agreement of our results with those published is excellent. We evaluate the fine-structure intervals of nd(n = 3-40) Rydberg series for sodium. The inverted fine-structure splitting values are obtained directly as the differences of eigenvalues obtained from a self-consistent field procedure. Taking into account the Gaunt effect enables the accuracy of the calculation to be substantially improved. The complete treatments reproduce very well the inverted fine structures along the Rydberg series and the relative difference between the present results and the experiments does not exceed 4.4%.
Vícha, Jan; Patzschke, Michael; Marek, Radek
2013-05-28
A methodology for optimizing the geometry and calculating the NMR shielding constants is calibrated for octahedral complexes of Pt(IV) and Ir(III) with modified nucleic acid bases. The performance of seven different functionals (BLYP, B3LYP, BHLYP, BP86, TPSS, PBE, and PBE0) in optimizing the geometry of transition-metal complexes is evaluated using supramolecular clusters derived from X-ray data. The effects of the size of the basis set (ranging from SVP to QZVPP) and the dispersion correction (D3) on the interatomic distances are analyzed. When structural deviations and computational demands are employed as criteria for evaluating the optimizations of these clusters, the PBE0/def2-TZVPP/D3 approach provides excellent results. In the next step, the PBE0/def2-TZVPP approach is used with the continuum-like screening model (COSMO) to optimize the geometry of single molecules for the subsequent calculation of the NMR shielding constants in solution. The two-component zeroth-order regular approximation (SO-ZORA) is used to calculate the NMR shielding constants (PBE0/TZP/COSMO). The amount of exact exchange in the PBE0 functional is validated for the nuclear magnetic shieldings of atoms in the vicinity of heavy transition metals. For the PBE0/TZP/COSMO setup, an exact exchange of 40% is found to accurately reproduce the experimental NMR shielding constants for both types of complexes. Finally, the effect of the amount of exact exchange on the NMR shielding calculations (which is capable of compensating for the structural deficiencies) is analyzed for various molecular geometries (SCS-MP2, BHLYP, and PBE0) and the influence of a trans-substituent on the NMR chemical shift of nitrogen is discussed. The observed dependencies for an iridium complex cannot be rationalized by visualizing the Fermi-contact (FC) induced spin density and probably originate from changes in the d-d transitions that modulate the spin-orbit (SO) part of the SO/FC term.
THEORETICAL CALCULATION OF THE RELATIVISTIC SUBCONFIGURATION-AVERAGED TRANSITION ENERGIES
张继彦; 杨向东; 杨国洪; 张保汉; 雷安乐; 刘宏杰; 李军
2001-01-01
A method for calculating the average energies of relativistic subconfigurations in highly ionized heavy atoms has been developed in the framework of the multiconfigurational Dirac-Fock theory. The method is then used to calculate the average transition energies of the spin-orbit-split 3d-4p transition of Co-like tungsten, the 3d-5f transition of Cu-like tantalum, and the 3d-5f transitions of Cu-like and Zn-like gold samples. The calculated results are in good agreement with those calculated with the relativistic parametric potential method and also with the experimental results.
Calculation of the relativistic Bloch correction to stopping power
Ahlen, S. P.
1982-01-01
Bloch's technique of joining the nonrelativistic Bethe and Bohr stopping-power expressions by taking into account wave-packet effects for close collisions is extended to the relativistic case. It is found that Bloch's nonrelativistic correction term must be modified and that charge asymmetric terms appear. Excellent agreement is observed by comparing the results of these calculations to recent data on the stopping power of relativistic heavy ions.
Fully Relativistic Calculations of Magneto-Optical Kerr Effect
Li, Ming-Fang; Ariizumi, Toshihiro; Suzuki, Shugo
2007-05-01
We study the magneto-optical Kerr effect using fully relativistic calculations. Spin-orbit coupling is dealt with exactly solving the Dirac equation directly and the matrix elements of the Dirac matrices α are used in a fully relativistic expression of the Kubo formula for the optical conductivity derived with a relativistic sum rule. We also perform approximate calculations of the optical conductivity to examine the accuracy of a partly relativistic expression in which the matrix elements of the momentum operator p are used instead. As an example, we carry out calculations for bcc Fe and fcc Ni using the fully relativistic full-potential linear-combination-of-atomic-orbitals method. It is found that the partly relativistic treatment is good for the diagonal optical conductivity while it is not very good for the off-diagonal optical conductivity, the Kerr rotation angle, and the Kerr ellipticity. The results of the present study are compared to those of experimental and other theoretical studies.
KINETIC BALANCE IN CONTRACTED BASIS-SETS FOR RELATIVISTIC CALCULATIONS
VISSCHER, L; AERTS, PJC; VISSER, O; NIEUWPOORT, WC
1991-01-01
A demonstration of kinetic balance failure in heavily contracted basis sets is given. Other possible methods of constructing small component basis sets for 4-component relativistic calculations are discussed. The position of the additional negative energy levels in extended balance calculations in s
RELATIVISTIC CALCULATIONS OF THE SUPERHEAVY NUCLEUS 114-298
BOERSMA, HF
1993-01-01
We investigate ground-state properties of the superheavy nucleus with N = 184 and Z = 114, (298)114, using conventional relativistic mean-field theory and density-dependent mean-field theory, which reproduces Dirac-Brueckner calculations in nuclear matter. Our calculations provide support for N = 18
Relativistic effects in model calculations of double parton distribution function
Rinaldi, Matteo
2016-01-01
In this paper we consider double parton distribution functions (dPDFs) which are the main non perturbative ingredients appearing in the double parton scattering cross section formula in hadronic collisions. By using recent calculation of dPDFs by means of constituent quark models within the so called Light-Front approach, we investigate the role of relativistic effects on dPDFs. We find, in particular, that the so called Melosh operators, which allow to properly convert the LF spin into the canonical one and incorporate a proper treatment of boosts, produce sizeable effects on dPDFs. We discuss specific partonic correlations induced by these operators in transverse plane which are relevant to the proton structure and study under which conditions these results are stable against variations in the choice of the proton wave function.
A relativistic calculation of the deuteron threshold electrodisintegration at backward angles
Schiavilla, Rocco
2007-07-01
The threshold electrodisintegration of the deuteron at backward angles is studied with a relativistic Hamiltonian, including a relativistic one-pion-exchange potential (OPEP) with off-shell terms as predicted by pseudovector coupling of pions to nucleons. The bound and scattering states are obtained in the center-of-mass frame, and then boosted from it to the Breit frame, where the evaluation of the relevant matrix elements of the electromagnetic current operator is carried out. The latter includes, in addition to one-body, also two-body terms due to pion exchange, as obtained, consistently with the OPEP, in pseudovector pion-nucleon coupling theory. The full Lorentz structure of these currents is retained. In order to estimate the magnitude of the relativistic effects we perform, for comparison, the calculation with a non-relativistic phase-equivalent Hamiltonian and the standard non-relativistic expressions for the one-body and two-body pion-exchange currents. Our results for the electrodisintegration cross section show that, in the calculations using one-body currents, relativistic corrections become significant (i.e., larger than 10%) only at high momentum transfer Q (Q2 ~ 40fm-2 and beyond). However, the inclusion of two-body currents makes the relativistic predictions considerably smaller than the corresponding non-relativistic results in the Q2 region (18-40) fm-2. The calculations based on the relativistic model also confirm the inadequacy, already established in a non-relativistic context, of the present electromagnetic current model to reproduce accurately the experimental data at intermediate values of momentum transfers.
Relativistic calculation of dielectronic recombination for He-like krypton
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.
Relativistic calculation of deuteron threshold electrodisintegration at backward angles
Arriaga, A.; Schiavilla, R.
2007-07-01
The threshold electrodisintegration of the deuteron at backward angles is studied in instant form Hamiltonian dynamics, including a relativistic one-pion-exchange potential (OPEP) with off-shell terms as predicted by pseudovector coupling of pions to nucleons. The bound and scattering states are obtained in the center-of-mass frame, and then boosted from it to the Breit frame, where the evaluation of the relevant matrix elements of the electromagnetic current operator is carried out. The latter includes, in addition to one-body, also two-body terms due to pion exchange, as obtained, consistently with the OPEP, in pseudovector pion-nucleon coupling theory. In order to estimate the magnitude of the relativistic effects we perform, for comparison, the calculation with a nonrelativistic phase-equivalent Hamiltonian and consistent one-body and two-body pion-exchange currents. Our results for the electrodisintegration cross section show that, in the calculations using one-body currents, relativistic corrections become significant (i.e., larger than 10%) only at high momentum transfer Q (Q2≃40 fm-2 and beyond). However, the inclusion of two-body currents makes the relativistic predictions considerably smaller than the corresponding nonrelativistic results in the Q2 region (18 40) fm-2. The calculations based on the relativistic model also confirm the inadequacy, already established in a nonrelativistic context, of the present electromagnetic current model to reproduce accurately the experimental data at intermediate values of momentum transfers.
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
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.
Misochko, Eugenii Ya; Akimov, Alexander V; Belov, Vasilii A; Tyurin, Daniil A; Bubnov, Vyacheslav P; Kareev, Ivan E; Yagubskii, Eduard B
2010-08-21
The EPR spectrum of the Y@C(82) molecules isolated in solid argon matrix was recorded for the first time at a temperature of 5 K. The isotropic hyperfine coupling constant (hfcc) A(iso) = 0.12 +/- 0.02 mT on the nucleus (89)Y as derived from the EPR spectrum is found in more than two times greater than that obtained in previous EPR measurements in liquid solutions. Comparison of the measured hfcc on a metal atom with that predicted by density-functional theory calculations (PBE/L22) indicate that relativistic method provides good agreement between experiment in solid argon and theory. Analysis of the DFT calculated dipole-dipole hf-interaction tensor and electron spin distribution in the endometallofullerenes with encaged group 3 metal atoms Sc, Y and La has been performed. It shows that spin density on the scandium atom represents the Sc d(yz) orbital lying in the symmetry plane of the C(2v) fullerene isomer and interacting with two carbon atoms located in the para-position on the fullerene hexagon. In contrast, the configuration of electron spin density on the heavier atoms, Y and La, is associated with the hybridized orbital formed by interaction of the metal d(yz) and p(y) electronic orbitals.
XIAO Hai; LI Jun
2008-01-01
Benchmark calculations on the molar atomization enthalpy, geometry, and vibrational frequencies of uranium hexafluoride (UF6) have been performed by using relativistic density functional theory (DFT) with various levels of relativistic effects, different types of basis sets, and exchange-correlation functionals. Scalar relativistic effects are shown to be critical for the structural properties. The spin-orbit coupling effects are important for the calculated energies, but are much less important for other calculated ground-state properties of closed-shell UF6. We conclude through systematic investigations that ZORA- and RECP-based relativistic DFT methods are both appropriate for incorporating relativistic effects. Comparisons of different types of basis sets (Slater, Gaussian, and plane-wave types) and various levels of theoretical approximation of the exchange-correlation functionals were also made.
RIS3: A program for relativistic isotope shift calculations
Nazé, C.; Gaidamauskas, E.; Gaigalas, G.; Godefroid, M.; Jönsson, P.
2013-09-01
An atomic spectral line is characteristic of the element producing the spectrum. The line also depends on the isotope. The program RIS3 (Relativistic Isotope Shift) calculates the electron density at the origin and the normal and specific mass shift parameters. Combining these electronic quantities with available nuclear data, isotope-dependent energy level shifts are determined. Program summaryProgram title:RIS3 Catalogue identifier: ADEK_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADEK_v2_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.: 5147 No. of bytes in distributed program, including test data, etc.: 32869 Distribution format: tar.gz Programming language: Fortran 77. Computer: HP ProLiant BL465c G7 CTO. Operating system: Centos 5.5, which is a Linux distribution compatible with Red Hat Enterprise Advanced Server. Classification: 2.1. Catalogue identifier of previous version: ADEK_v1_0 Journal reference of previous version: Comput. Phys. Comm. 100 (1997) 81 Subprograms used: Cat Id Title Reference ADZL_v1_1 GRASP2K VERSION 1_1 to be published. Does the new version supersede the previous version?: Yes Nature of problem: Prediction of level and transition isotope shifts in atoms using four-component relativistic wave functions. Solution method: The nuclear motion and volume effects are treated in first order perturbation theory. Taking the zero-order wave function in terms of a configuration state expansion |Ψ>=∑μcμ|Φ(γμPJMj)>, where P, J and MJ are, respectively, the parity and angular quantum numbers, the electron density at the nucleus and the normal and specific mass shift parameters may generally be expressed as ∑cμcν where V is the relevant operator. The matrix elements, in turn, can be expressed as sums over radial integrals multiplied
Relativistic calculation of the triton binding energy and its implications
Stadler, A; Stadler, Alfred; Gross, Franz
1996-01-01
First results for the triton binding energy obtained from the relativistic spectator or Gross equation are reported. The Dirac structure of the nucleons is taken into account. Numerical results are presented for a family of realistic OBE models with off-shell scalar couplings. It is shown that these off-shell couplings improve both the fits to the two-body data and the predictions for the binding energy.
Relativistic (Dirac equation) effects in microscopic elastic scattering calculations
Hynes, M. V.; Picklesimer, A.; Tandy, P. C.; Thaler, R. M.
1985-04-01
A simple relativistic extension of the first-order multiple scattering mechanism for the optical potential is employed within the context of a Dirac equation description of elastic nucleon-nucleus scattering. A formulation of this problem in terms of a momentum-space integral equation displaying an identifiable nonrelativistic sector is described and applied. Extensive calculations are presented for proton scattering from 40Ca and 16O at energies between 100 and 500 MeV. Effects arising from the relativistic description of the propagation of the projectile are isolated and are shown to be responsible for most of the departures from typical nonrelativistic (Schrödinger) results. Off-shell and nonlocal effects are included and these, together with uncertainties in the nuclear densities, are shown not to compromise the characteristic improvement of forward angle spin observable predictions provided by the relativistic approach. The sensitivity to ambiguities in the Lorentz scalar and vector composition of the optical potential is displayed and discussed.
Relativistic (Dirac equation) effects in microscopic elastic scattering calculations
Hynes, M.V.; Picklesimer, A.; Tandy, P.C.; Thaler, R.M.
1985-04-01
A simple relativistic extension of the first-order multiple scattering mechanism for the optical potential is employed within the context of a Dirac equation description of elastic nucleon-nucleus scattering. A formulation of this problem in terms of a momentum-space integral equation displaying an identifiable nonrelativistic sector is described and applied. Extensive calculations are presented for proton scattering from /sup 40/Ca and /sup 16/O at energies between 100 and 500 MeV. Effects arising from the relativistic description of the propagation of the projectile are isolated and are shown to be responsible for most of the departures from typical nonrelativistic (Schroedinger) results. Off-shell and nonlocal effects are included and these, together with uncertainties in the nuclear densities, are shown not to compromise the characteristic improvement of forward angle spin observable predictions provided by the relativistic approach. The sensitivity to ambiguities in the Lorentz scalar and vector composition of the optical potential is displayed and discussed.
Some Aspects of Nuclear Structure in Relativistic Approach
MAZhong-Yu; RONGJian; CAOLi-Gang; CHENBao-Qiu; LIULing
2004-01-01
The nucleon effective interaction in the nuclear medium is investigated in the framework of the DiracBrueckner-Hartree-Fock (DBHF) approach. A new decomposition of the Dirac structure of nucleon self-energy in the DBHF is adopted for asymmetric nuclear matter. The properties of finite nuclei are investigated with the nucleon effective interaction. The agreement with the experimental data is satisfactory. The relativistic microscopic optical potential in asymmetric nuclear matter is investigated in the DBHF approach. The proton scattering from nuclei is calculated and compared with the experimental data. A proper treatment of the resonant continuum for exotic nuclei is studied. The width effect of the resonant continuum on the pairing correlation is discussed. The quasiparticle relativistic random phase approximation based on the relativistic mean-field ground state in the response function formalism is also addressed.
Relativistic Effects on X-ray Structure Factors
Batke, Kilian
2015-01-01
X-ray structure factors from four-component molecular wave functions have been calculated for the model systems $M$(C$_2$H$_2$) ($M$= Ni, Pd, Pt). Relativistic effects on the structure factors are investigated by the comparison to results obtained from a non-relativistic reference and in order to systematically analyse the effect of different quasi-relativistic approximations, we also included the DKH2 and the ZORA Hamiltonian in our study. We show, that the overall effects of relativity on the structure factors on average amount to 0.47, 0.80 and 1.27% for the three model systems under investigation, but that for individual reflections or reflection series the effects can be orders of magnitude larger. Employing the DKH2 or ZORA Hamiltonian takes these effects into account to a large extend, reducing the according differences by one order of magnitude. In order to determine the experimental significance of the results, the magnitude of the relativistic effects on the structure factors is compared to the acco...
A relativistic calculation of the deuteron threshold electrodisintegration at backward angles
Arriaga, A
2007-01-01
The threshold electrodisintegration of the deuteron at backward angles is studied with a relativistic Hamiltonian, including a relativistic one-pion-exchange potential (OPEP) with off-shell terms as predicted by pseudovector coupling of pions to nucleons. The bound and scattering states are obtained in the center-of-mass frame, and then boosted from it to the Breit frame, where the evaluation of the relevant matrix elements of the electromagnetic current operator is carried out. The latter includes, in addition to one-body, also two-body terms due to pion exchange, as obtained, consistently with the OPEP, in pseudovector pion-nucleon coupling theory. The full Lorentz structure of these currents is retained. In order to estimate the magnitude of the relativistic effects we perform, for comparison, the calculation with a non-relativistic phase-equivalent Hamiltonian and the standard non-relativistic expressions for the one-body and two-body pion-exchange currents. Our results for the electrodisintegration cross...
Relativistic extended coupled cluster method for magnetic hyperfine structure constant
Sasmal, Sudip; Nayak, Malaya K; Vaval, Nayana; Pal, Sourav
2015-01-01
This article deals with the general implementation of 4-component spinor relativistic extended coupled cluster (ECC) method to calculate first order property of atoms and molecules in their open-shell ground state configuration. The implemented relativistic ECC is employed to calculate hyperfine structure (HFS) constant of alkali metals (Li, Na, K, Rb and Cs), singly charged alkaline earth metal atoms (Be+, Mg+, Ca+ and Sr+) and molecules (BeH, MgF and CaH). We have compared our ECC results with the calculations based on restricted active space configuration interaction (RAS-CI) method. Our results are in better agreement with the available experimental values than those of the RAS-CI values.
Relativistic collision rate calculations for electron-air interactions
Graham, G. [EG and G Energy Measurements, Inc., Los Alamos, NM (United States); Roussel-Dupre, R. [Los Alamos National Lab., NM (United States). Space Science and Technologies
1992-12-16
The most recent data available on differential cross sections for electron-air interactions are used to calculate the avalanche, momentum transfer, and energy loss rates that enter into the fluid equations. Data for the important elastic, inelastic, and ionizing processes are generally available out to electron energies of 1--10 kev. Prescriptions for extending these cross sections to the relativistic regime are presented. The angular dependence of the cross sections is included where data is available as is the doubly differential cross section for ionizing collisions. The collision rates are computed by taking moments of the Boltzmann collision integrals with the assumption that the electron momentum distribution function is given by the Juettner distribution function which satisfies the relativistic H- theorem and which reduces to the familiar Maxwellian velocity distribution in the nonrelativistic regime. The distribution function is parameterized in terms of the electron density, mean momentum, and thermal energy and the rates are therefore computed on a two-dimensional grid as a function of mean kinetic energy and thermal energy.
The internal structure of magnetized relativistic jets
Martí, José M; Gómez, José L
2016-01-01
This work presents the first characterization of the internal structure of overpressured steady superfast magnetosonic relativistic jets in connection with their dominant type of energy. To this aim, relativistic magnetohydrodynamic simulations of different jet models threaded by a helical magnetic field have been analyzed covering a wide region in the magnetosonic Mach number - specific internal energy plane. The merit of this plane is that models dominated by different types of energy (internal energy: hot jets; rest-mass energy: kinetically dominated jets; magnetic energy: Poynting-flux dominated jets) occupy well separated regions. The analyzed models also cover a wide range of magnetizations. Models dominated by the internal energy (i.e., hot models, or Poynting-flux dominated jets with magnetizations larger than but close to 1) have a rich internal structure characterized by a series of recollimation shocks and present the largest variations in the flow Lorentz factor (and internal energy density). Conv...
A Structurally Relativistic Quantum Theory. Part 1: Foundations
Grgin, Emile
2012-01-01
The apparent impossibility of extending non-relativistic quantum mechanics to a relativistic quantum theory is shown to be due to the insufficient structural richness of the field of complex numbers over which quantum mechanics is built. A new number system with the properties needed to support an inherently relativistic quantum theory is brought to light and investigated to a point sufficient for applications.
Zhang, Hong Lin; Sampson, D.H. (Pennsylvania State Univ., University Park, PA (USA). Dept. of Astronomy)
1990-10-22
The rapid relativistic distorted wave method of Zhang et al for excitation, which uses the atomic structure data of Sampson et al, has been extended to ionization. In this approach the same Dirac-Fock-Slater potential evaluated using a single mean configuration is used in calculating the orbitals of all electrons bound and free. Values for the cross sections Q for ionization of various ions have been calculated and generally good agreement is obtained with other recent relativistic calculations. When results are expressed in terms of the reduced ionization cross section Q{sub R}, which is proportional to I{sup 2}Q, they are close to the non-relativistic Coulomb-Born-Exchange values of Moores et al for hydrogenic ions except for high Z and/or high energies. This suggests that fits of the Q{sub R} to simple functions of the impact electron energy in threshold units with coefficients that are quite slowly varying functions of an effective Z can probably be made. This would be convenient for plasma modeling applications. 24 refs., 2 tabs.
Verdebout, S.; Nazé, C. [Chimie Quantique et Photophysique, CP160/09, Université Libre de Bruxelles, B 1050 Brussels (Belgium); Jönsson, P., E-mail: per.jonsson@mah.se [Faculty of Technology and Society, Group for Materials Science and Applied Mathematics, Malmö University, 205-06 Malmö (Sweden); Rynkun, P. [Institute of Theoretical Physics and Astronomy, Vilnius University, LT-01108 Vilnius (Lithuania); Godefroid, M. [Chimie Quantique et Photophysique, CP160/09, Université Libre de Bruxelles, B 1050 Brussels (Belgium); Gaigalas, G. [Institute of Theoretical Physics and Astronomy, Vilnius University, LT-01108 Vilnius (Lithuania)
2014-09-15
Energy levels, hyperfine interaction constants, and Landé g{sub J}-factors are reported for n=2 states in beryllium-, boron-, carbon-, and nitrogen-like ions from relativistic configuration interaction calculations. Valence, core–valence, and core–core correlation effects are taken into account through single and double-excitations from multireference expansions to increasing sets of active orbitals. A systematic comparison of the calculated hyperfine interaction constants is made with values from the available literature.
Relativistic collisions of structured atomic particles
Voitkiv, A.; Ullrich, J. [Max-Planck-Institut fuer Kernphysik, Heidelberg (Germany)
2008-07-01
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. (orig.)
Magnetic Field Structure in Relativistic Jets
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.
Relativistic like structure of classical thermodynamics
Quevedo, Hernando; Sánchez, Alberto; Vázquez, Alejandro
2015-04-01
We analyze in the context of geometrothermodynamics a Legendre invariant metric structure in the equilibrium space of an ideal gas. We introduce the concept of thermodynamic geodesic as a succession of points, each corresponding to a state of equilibrium, so that the resulting curve represents a quasi-static process. A rigorous geometric structure is derived in which the thermodynamic geodesics at a given point split the equilibrium space into two disconnected regions separated by adiabatic geodesics. This resembles the causal structure of special relativity, which we use to introduce the concept of adiabatic cone for thermodynamic systems. This result might be interpreted as an alternative indication of the inter-relationship between relativistic physics and classical thermodynamics.
Spectral fine structure of the atomic ground states based on full relativistic theory
Zhenghe Zhu; Yongjian Tang
2011-01-01
@@ We focus on the full relativistic quantum mechanical calculations from boron to fluorine atoms with electronic configuration of 1s22s22pn (n = 1, 2, 3, 4, and 5), where 1s22s2 is the closed shell and 2pn is the open shell. Their active electrons in the open shell occupy all the six spinors as far as possible.Therefore, we suggest a new rule called "maximum probability" for the full symmetry group relativistic theory. Furthermore, the spectral fine structure of the atomic ground states based on the full relativistic theory and their intervals of L-S splitting are all reasonable. It is impossible to calculate the L-S splitting through non-relativistic quantum mechanics. The relativistic effect of atomic mass is increased significantly by about 12 folds from boron atom to fluorine atom.%We focus on the full relativistic quantum mechanical calculations from boron to fluorine atoms with electronic configuration of 1s22s22pn (n = 1, 2, 3, 4, and 5), where 1s22s2 is the closed shell and 2pn is the open shell. Their active electrons in the open shell occupy all the six spinors as far as possible.Therefore, we suggest a new rule called "maximum probability" for the full symmetry group relativistic theory. Furthermore, the spectral fine structure of the atomic ground states based on the full relativistic theory and their intervals of L-S splitting are all reasonable. It is impossible to calculate the L-S splitting through non-relativistic quantum mechanics. The relativistic effect of atomic mass is increased significantly by about 12 folds from boron atom to fluorine atom.
The Calculation of Matrix Elements in Relativistic Quantum Mechanics
Ilarraza-Lomelí, A. C.; Valdés-Martínez, M. N.; Salas-Brito, A. L.; Martínez-y-Romero, R. P.; Núñez-Yépez, H. N
2001-01-01
Employing a relativistic version of a hypervirial result, recurrence relations for arbitrary non-diagonal radial hydrogenic matrix elements have recently been obtained in Dirac relativistic quantum mechanics. In this contribution honoring Professor L\\"owdin, we report on a new relation we have recently discovered between the matrix elements $$ and $$---where $\\beta$ is a Dirac matrix and the numbers distiguish between different radial eigenstates--- that allow for a simplification and hence f...
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).
Relativistic Mean Field Study on Halo Structures of Mirror Nuclei
LIANG Yu-Jie; LI Yan-Song; LIU Zu-Hua; ZHOU Hong-Yu
2009-01-01
Halo structures of some light mirror nuclei are investigated with the relativistic mean field (RMF) theory.The calculations show that the dispersion of the valence proton is larger than that of the valence neutron in its mirror nucleus,the difference between the root-mean-square (rms) radius of the valence nucleon in each pair of mirror nuclei becomes smailer with the increase of the mass number A,and all the ratios of the rms radius of the valence nucleon to that of the matter in each pair o~ mirror nuclei decrease almost linearly with the increase of the mass number A.
Theoretical Study of Relativistic Retardation Effects: the Abnormal Fine Structure of O Ⅱ
CHEN Shao-Hao; HAN Xiao-Ying; WANG Xiao-Lu; LI Ji
2007-01-01
Using multi-configuration Dirac-Fock and relativistic configuration interaction methods with high-order corrections, we report our precise calculation results of the fine-structure energy levels of the ground-state configuration of OⅡ(1s22s22p3). Our calculated fine-structure splittings of 2D3/2,5/2 and 2P1/2,3/2 are abnormal. We elucidate that the transverse (Breit) interaction, i.e. relativistic retardation effect, plays an important role for the abnormal fine-structure splittings. Our calculation results are in good agreement with experimental measurements.
Relativistic calculations of angular dependent photoemission time delay
Kheifets, A S; Deshmukh, P C; Dolmatov, V K; Manson, S T
2016-01-01
Angular dependence of photoemission time delay for the valence $np_{3/2}$ and $np_{1/2}$ subshells of Ar, Kr and Xe is studied in the dipole relativistic random phase approximation. Strong angular anisotropy of the time delay is reproduced near respective Cooper minima while the spin-orbit splitting affects the time delay near threshold.
Relativistic calculations of angle-dependent photoemission time delay
Kheifets, Anatoli; Mandal, Ankur; Deshmukh, Pranawa C.; Dolmatov, Valeriy K.; Keating, David A.; Manson, Steven T.
2016-07-01
Angular dependence of photoemission time delay for the valence n p3 /2 and n p1 /2 subshells of Ar, Kr, and Xe is studied in the dipole relativistic random phase approximation. Strong angular anisotropy of the time delay is reproduced near respective Cooper minima while the spin-orbit splitting affects the time delay near threshold.
Calculation of Energy Spectrum of 12C Isotope by Relativistic Cluster model
Roshanbakht, Nafiseh
2016-01-01
In this paper, we have calculated the energy spectrum of 12C isotope by cluster model. The experimental results show that the "Hoyle" state at 7.65 MeV in 12C isotope has a well-developed three-alpha structure. Hence, we select a three-body system and for interaction between the clusters we use modified Yukawa potential plus coulomb potential. Then, we solve the relativistic Klein-Gordon equation using Nikiforov-Uvarov method to calculate the energy spectrum. Finally, the calculated results are compared with the experimental data. The results show that the isotope 12C should be considered as consisting of three-alpha cluster and the modified Yukawa potential is adaptable for cluster interactions.
CHEN Ming-Zhi; HE Jian-Hua
2009-01-01
Undulators are key devices to produce brilliant synchrotron radiation at the synchrotron radiation facilities.In this paper we present a numerical computing method,including the computing program that has been developed to calculate the spontaneous radiation emitted from relativistic electrons in undulators by simulating the electrons' trajectory.The effects of electron beam emittance and energy spread have also been taken into account.Comparing with other computing methods available at present,this method has a few advantages with respect to several aspects.It can adopt any measured or arbitrarily simulated 3D magnetic field and arbitrary electron beam pattern for the calculation and it's able to analyze undulators of any type of magnetic structure.It's expected to predict precisely the practical radiation spectrum.The calculation results of a short period in-vacuum undulator and an EllipticaUy Polarized Undulator (EPU) at Shanghai Synchrotron Radiation Facility (SSRF) are presented as examples.
The calculating formula for radial matrix elements of a relativistic harmonic oscillator
强稳朝
2003-01-01
A universal practical formula is given for calculating an integral which includes two confluent hypergeometric functions, power and exponential functions; then by means of this formula, the expressions of the radial matrix elements for a relativistic harmonic oscillator are given.
Zhang, Hong Lin; Sampson, Douglas H.
1990-11-01
The rapid relativistic distorted-wave method of Zhang, Sampson, and Mohanty [Phys. Rev. A 40, 616 (1989)] for excitation, which uses the atomic-structure data of Sampson et al. [Phys. Rev. A 40, 604 (1989)], has been extended to ionization. In this approach the same Dirac-Fock-Slater potential evaluated using a single mean configuration is used in calculating the orbitals of all electrons bound and free. Values for the cross sections Q for ionization of various ions have been calculated, and generally good agreement is obtained with other recent relativistic calculations. When results are expressed in terms of the reduced ionization cross section QR, which is proportional to I2Q, they are close to the nonrelativistic Coulomb-Born-exchange values of Moores, Golden, and Sampson [J. Phys. B 13, 385 (1980)] for hydrogenic ions except for high Z and/or high energies. This suggests that fits of the QR to simple functions of the impact electron energy in threshold units with coefficients that are quite slowly varying functions of an effective Z can probably be made. This would be convenient for plasma-modeling applications.
The relativistic inverse stellar structure problem
Lindblom, Lee [Theoretical Astrophysics, California Institute of Technology, Pasadena, CA 91125 (United States)
2014-01-14
The observable macroscopic properties of relativistic stars (whose equations of state are known) can be predicted by solving the stellar structure equations that follow from Einstein’s equation. For neutron stars, however, our knowledge of the equation of state is poor, so the direct stellar structure problem can not be solved without modeling the highest density part of the equation of state in some way. This talk will describe recent work on developing a model independent approach to determining the high-density neutron-star equation of state by solving an inverse stellar structure problem. This method uses the fact that Einstein’s equation provides a deterministic relationship between the equation of state and the macroscopic observables of the stars which are composed of that material. This talk illustrates how this method will be able to determine the high-density part of the neutron-star equation of state with few percent accuracy when high quality measurements of the masses and radii of just two or three neutron stars become available. This talk will also show that this method can be used with measurements of other macroscopic observables, like the masses and tidal deformabilities, which can (in principle) be measured by gravitational wave observations of binary neutron-star mergers.
The Relativistic Inverse Stellar Structure Problem
Lindblom, Lee
2014-01-01
The observable macroscopic properties of relativistic stars (whose equations of state are known) can be predicted by solving the stellar structure equations that follow from Einstein's equation. For neutron stars, however, our knowledge of the equation of state is poor, so the direct stellar structure problem can not be solved without modeling the highest density part of the equation of state in some way. This talk will describe recent work on developing a model independent approach to determining the high-density neutron-star equation of state by solving an inverse stellar structure problem. This method uses the fact that Einstein's equation provides a deterministic relationship between the equation of state and the macroscopic observables of the stars which are composed of that material. This talk illustrates how this method will be able to determine the high-density part of the neutron-star equation of state with few percent accuracy when high quality measurements of the masses and radii of just two or thr...
Classical Simulation of Relativistic Quantum Mechanics in Periodic Optical Structures
Longhi, Stefano
2011-01-01
Spatial and/or temporal propagation of light waves in periodic optical structures offers a rather unique possibility to realize in a purely classical setting the optical analogues of a wide variety of quantum phenomena rooted in relativistic wave equations. In this work a brief overview of a few optical analogues of relativistic quantum phenomena, based on either spatial light transport in engineered photonic lattices or on temporal pulse propagation in Bragg grating structures, is presented. Examples include spatial and temporal photonic analogues of the Zitterbewegung of a relativistic electron, Klein tunneling, vacuum decay and pair-production, the Dirac oscillator, the relativistic Kronig-Penney model, and optical realizations of non-Hermitian extensions of relativistic wave equations.
Iliaš, M.; Jensen, Hans Jørgen Aagaard; Bast, R.;
2013-01-01
better convergence of magnetisabilities with respect to the basis set size is observed compared to calculations employing a common gauge origin. In fact, it is mandatory to use London atomic orbitals unless you want to use ridiculously large basis sets. Relativistic effects on magnetisabilities are found......The use of magnetic-field dependent London atomic orbitals, also called gauge including atomic orbitals, is known to be an efficient choice for accurate non-relativistic calculations of magnetisabilities. In this work, the appropriate formulas were extended and implemented in the framework...... 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...
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
Kutepov, A L
2004-01-08
Linear-response (LR) theory in combination with the first-principles band structure codes allows to calculate phonons in an efficient way. In this report a formalism which enables us to apply LR theory within an all-electron framework utilizing the relativistic full-potential linearized augmented plane-wave (RFLAPW) method is presented. As first part, the equations for the calculations of the atomic forces are given and they are used for the calculation of forces in {alpha}-Pu. As a second step, a complete set of formulaes for the dynamic matrices calculation is presented.
Isolating relativistic effects in large-scale structure
Bonvin, Camille
2014-01-01
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.
K M Aggarwal; F P Keenan
2006-09-01
In a recent paper [Pramana - J. Phys. 64, 129 (2005)] results have been presented for electron impact excitation collision strengths for transitions among the fine-structure levels of the 2s22p6 and 2s22p53s configurations of Ni XIX. In this paper we demonstrate through an independent calculation with the relativistic -matrix code that those results are unreliable and the conclusions drawn are invalid.
Niu, YiFei; Vretenar, Dario; Meng, Jie
2011-01-01
We introduce a self-consistent microscopic theoretical framework for modelling the process of electron capture on nuclei in stellar environment, based on relativistic energy density functionals. The finite-temperature relativistic mean-field model is used to calculate the single-nucleon basis and the occupation factors in a target nucleus, and $J^{\\pi} = 0^{\\pm}$, $1^{\\pm}$, $2^{\\pm}$ charge-exchange transitions are described by the self-consistent finite-temperature relativistic random-phase approximation. Cross sections and rates are calculated for electron capture on 54,56Fe and 76,78Ge in stellar environment, and results compared with predictions of similar and complementary model calculations.
Breit-Pauli and direct perturbation theory calculations of relativistic helium polarizability.
Cencek, W; Szalewicz, K; Jeziorski, B
2001-06-18
Large Gaussian-type geminal wave function expansions and direct perturbation theory (DPT) of relativistic effects have been applied to calculate the relativistic contribution to the static dipole polarizability of the helium atom. It has been demonstrated that DPT is superior for this purpose to traditional Breit-Pauli calculations. The resulting value of the molar polarizability of 4He is 0.517254(1) cm3 x mol(-1), including a literature estimate of QED effects. As a by-product, a very accurate value of the nonrelativistic helium second hyperpolarizability, gamma = 43.104227(1) atomic units (without the mass-polarization correction), has been obtained.
Yerokhin, V A; Fritzsche, S
2014-01-01
Relativistic configuration-interaction calculations have been performed for the energy levels of the low-lying and core-excited states of beryllium-like argon, Ar$^{14+}$. These calculations include the one-loop QED effects as obtained by two different methods, the screening-potential approach as well as the model QED operator approach. The calculations are supplemented by a systematic estimation of uncertainties of theoretical predictions.
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.
Relativistic calculations of quasi-one-electron atoms and ions using Laguerre and Slater spinors
Jiang, Jun; Cheng, Yongjun; Bromley, Michael W J
2016-01-01
A relativistic description of the structure of heavy alkali atoms and alkali-like ions using S-spinors and L-spinors has been developed. The core wavefunction is defined by a Dirac-Fock calculation using an S-spinors basis. The S-spinor basis is then supplemented by a large set of L-spinors for the calculation of the valence wavefunction in a frozen-core model. The numerical stability of the L-spinor approach is demonstrated by computing the energies and decay rates of several low-lying hydrogen eigenstates, along with the polarizabilities of a $Z=60$ hydrogenic ion. The approach is then applied to calculate the dynamic polarizabilities of the $5s$, $4d$ and $5p$ states of Sr$^+$. The magic wavelengths at which the Stark shifts between different pairs of transitions are zero are computed. Determination of the magic wavelengths for the $5s \\to 4d_{\\frac32}$ and $5s \\to 4d_{\\frac52}$ transitions near $417$~nm (near the wavelength for the $5s \\to 5p_j$ transitions) would allow a determination of the oscillator s...
Relativistic semiempirical-core-potential calculations of Sr+ using Laguerre and Slater spinors
Jiang, Jun; Mitroy, J.; Cheng, Yongjun; Bromley, Michael W. J.
2016-12-01
A relativistic description of the structure of heavy alkali-metal atoms and alkali-like ions using S-spinors and L-spinors is developed. The core wave function is defined by a Dirac-Fock calculation using an S-spinor basis. The S-spinor basis is then supplemented with a large set of L-spinors for calculation of the valence wave function in a frozen-core model. The numerical stability of the L-spinor approach is demonstrated by computing the energies and decay rates of several low-lying hydrogen eigenstates, along with the polarizabilities of a Z =60 hydrogenic ion. The approach is then applied to calculate the dynamic polarizabilities of the 5 s , 4 d , and 5 p states of Sr+. The magic wavelengths at which the Stark shifts between different pairs of transitions are 0 are computed. Determination of the magic wavelengths for the 5 s →4 d3/2 and 5 s →4 d5/2 transitions near 417 nm (near the wavelength for the 5 s →5 pj transitions) would allow determination of the oscillator strength ratio for the 5 s →5 p1/2 and 5 s →5 p3/2 transitions.
Avancini, S.S.; Marinelli, J.R. [Universidade Federal de Santa Catarina Florianopolis, Depto de Fisica - CFM, Florianopolis (Brazil); Carlson, B.V. [Instituto Tecnologico de Aeronautica, Sao Jose dos Campos (Brazil)
2013-06-15
Relativistic models for finite nuclei contain spurious center-of-mass motion in most applications for the nuclear many-body problem, where the nuclear wave function is taken as a single Slater determinant within a space-fixed frame description. We use the Peierls-Yoccoz projection method, previously developed for relativistic approaches together with a reparametrization of the coupling constants that fits binding energies and charge radius and apply our results to calculate elastic electron scattering monopole charge form factors for light nuclei. (orig.)
Filatov, Michael; Cremer, Dieter
2004-06-22
A new method for calculating the indirect nuclear spin-spin coupling constant within the regular approximation to the exact relativistic Hamiltonian is presented. The method is completely analytic in the sense that it does not employ numeric integration for the evaluation of relativistic corrections to the molecular Hamiltonian. It can be applied at the level of conventional wave function theory or density functional theory. In the latter case, both pure and hybrid density functionals can be used for the calculation of the quasirelativistic spin-spin coupling constants. The new method is used in connection with the infinite-order regular approximation with modified metric (IORAmm) to calculate the spin-spin coupling constants for molecules containing heavy elements. The importance of including exact exchange into the density functional calculations is demonstrated.
Horak, Jiri
2013-01-01
We study the dynamics of spiral waves and oscillation modes in relativistic rotating discs around black holes. Generalizing the Newtonian theory, we show that wave absorption can take place at the corotation resonance, where the pattern frequency of the wave matches the background disc rotation rate. We derive the general relativistic expression for the disc vortensity (vorticity divided by surface density), which governs the behaviour of density perturbation near corotation. Depending on the gradient of the generalized disc vortensity, corotational wave absorption can lead to the amplification or damping of the spiral wave. We apply our general theory of relativistic wave dynamics to calculate the non-axisymmetric inertial-acoustic modes (also called p-modes) trapped in the inner-most region of a black hole accretion disc. Because general relativity changes the profiles of the radial epicyclic frequency and disc vortensity near the inner disc edge close to the black hole, these p-modes can become overstable ...
Three Dimensional Structure of Relativistic Jet Formation
Porth, Oliver
2012-01-01
Using high resolution adaptive mesh refinement simulations in 3D, we investigate the formation of relativistic jets from rotating magnetospheres. Here, we focus on the development of non-axisymmetric modes due to internal and external perturbations to the jet. These originate either from injection of perturbations with the flow or from a clumpy external medium. In the helical field geometry of the accelerating jet, the m=1 to m=5 modes are analyzed and found to saturate at a height of \\sim 20 inner disk radii. We also discuss a means to control artificial amplification of m = 4 noise in the cartesian simulation geometry. Strong perturbations due to an in-homogeneous ambient medium lead to flow configurations with increased magnetic pitch and thus indicate a self-stabilization of the jet formation mechanism.
Effective photon mass and exact translating quantum relativistic structures
Haas, Fernando; Manrique, Marcos Antonio Albarracin
2016-04-01
Using a variation of the celebrated Volkov solution, the Klein-Gordon equation for a charged particle is reduced to a set of ordinary differential equations, exactly solvable in specific cases. The new quantum relativistic structures can reveal a localization in the radial direction perpendicular to the wave packet propagation, thanks to a non-vanishing scalar potential. The external electromagnetic field, the particle current density, and the charge density are determined. The stability analysis of the solutions is performed by means of numerical simulations. The results are useful for the description of a charged quantum test particle in the relativistic regime, provided spin effects are not decisive.
Workshop on foundations of the relativistic theory of atomic structure
None
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. (GHT)
Bast, Radovan; Juselius, Jonas [Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Tromso, N-9037 Tromso (Norway); Saue, Trond [Institut de Chimie de Strasbourg, CNRS et Universite Louis Pasteur, Laboratoire de Chimie Quantique, 4, rue Blaise Pascal, BP 1032, F-67070 Strasbourg (France)], E-mail: tsaue@chimie.u-strasbg.fr
2009-02-17
We present a 4-component relativistic implementation for calculating the magnetically induced current density within Hartree-Fock and Kohn-Sham linear response theory using a common gauge origin. We demonstrate how the current density can be decomposed into paramagnetic and diamagnetic contributions by calculating separately the contributions from rotations between positive-energy orbitals and contributions from rotations between the occupied positive-energy orbitals and the virtual negative-energy orbitals, respectively. This methodology is applied to the study of the magnetically induced current density in benzene and the group 15 heteroaromatic compounds C{sub 5}H{sub 5}E (E = N, P, As, Sb, Bi). Quantitative values for the magnetically induced ring currents are obtained by numerical integration over the current flow. We have found that the diatropic ring current is sustained for the entire series of the group 15 heteroaromatic compounds-the induced ring current susceptibility of bismabenzene being 76% of the benzene result. Having employed two hybrid and two nonhybrid generalized gradient approximation functionals, the results are found to be rather insensitive to the choice of the density functional approximation. The relativistic effect is relatively small, reaching its maximum of 8% for bismabenzene. The presented 4-component relativistic methodology opens up the possibility to visualize magnetically induced current densities of aromatic heavy-element systems with both scalar relativistic and spin-orbit effects included.
Relativistic calculations of the isotope shifts in highly charged Li-like ions
Zubova, N A; Shabaev, V M; Tupitsyn, I I; Volotka, A V; Plunien, G; Brandau, C; Stöhlker, Th
2014-01-01
Relativistic calculations of the isotope shifts of energy levels in highly charged Li-like ions are performed. The nuclear recoil (mass shift) contributions are calculated by merging the perturbative and large-scale configuration-interaction Dirac-Fock-Sturm (CI-DFS) methods. The nuclear size (field shift) contributions are evaluated by the CI-DFS method including the electron-correlation, Breit, and QED corrections. The nuclear deformation and nuclear polarization corrections to the isotope shifts in Li-like neodymium, thorium, and uranium are also considered. The results of the calculations are compared with the theoretical values obtained with other methods.
Sarkadi, L.
2017-03-01
The program MTRDCOUL [1] calculates the matrix elements of the Coulomb interaction between a charged particle and an atomic electron, ∫ ψf∗ (r) ∣ R - r∣-1ψi(r) d r. Bound-free transitions are considered, and relativistic hydrogenic wave functions are used. In this revised version a bug discovered in the F3Y CPC Program Library subprogram [2] is fixed.
Kullie, Ossama, E-mail: kullie@uni-kassel.de [Institute de Chimie de Strasbourg, CNRS et Université de Strasbourg, Laboratoire de Chimie Quantique, 4 rue Blaise Pascal, 67070 Strasbourg (France); Theoretical Physics, Institute for Physics, Department of Mathematics and Natural Science, University of Kassel (Germany)
2013-03-29
Highlights: ► The achievement of CAMB3LYP functional for excited states in framework of TD-DFT. ► Relativistic 4-components calculations for the excited states of the Cd{sub 2} dimer. ► Relativistic Spin-Free calculations for the excited states of Cd{sub 2} dimer. ► A comparison of the achievements of different types of DFT approximations upon Cd{sub 2}. - Abstract: In this paper we present a time-dependent density functional study for the ground-state as well the 20-lowest laying excited states of the cadmium dimer Cd{sub 2}, we analyze its spectrum obtained from all electrons calculations performed with time-depended density functional for the relativistic Dirac-Coulomb- and relativistic spin-free-Hamiltonian as implemented in DIRAC-PACKAGE. The calculations were obtained with different density functional approximations, and a comparison with the literature is given as far as available. Our result is very encouraging, especially for the lowest excited states of this dimer, and is expected to be enlightened for similar systems. The result shows that only long-range corrected functionals such as CAMB3LYP, gives the correct asymptotic behavior for the higher states. A comparable but less satisfactory results were obtained with B3LYP and PBE0 functionals. Spin-free-Hamiltonian is shown to be very efficient for systems containing heavy elements such as Cd{sub 2} in frameworks of (time-dependent) density functional without introducing large errors.
Algebraic structure and Poisson integrals of a rotational relativistic Birkhoff system
罗绍凯; 陈向炜; 郭永新
2002-01-01
We have studied the algebraic structure of the dynamical equations of a rotational relativistic Birkhoff system. It is proven that autonomous and semi-autonomous rotational relativistic Birkhoff equations possess consistent algebraic structure and Lie algebraic structure. In general, non-autonomous rotational relativistic Birkhoff equations possess no algebraic structure, but a type of special non-autonomous rotational relativistic Birkhoff equation possesses consistent algebraic structure and consistent Lie algebraic structure. Then, we obtain the Poisson integrals of the dynamical equations of the rotational relativistic Birkhoff system. Finally, we give an example to illustrate the application of the results.
Radiation of relativistic electrons in a periodic wire structure
Soboleva, V.V., E-mail: sobolevaveronica@mail.ru; Naumenko, G.A.; Bleko, V.V.
2015-07-15
We present in this work the experimental investigation of the interaction of relativistic electron field with periodic wire structures. We used two types of the targets in experiments: flat wire target and sandwich wire target that represent the right triangular prism. The measurements were done in millimeter wavelength region (10–40 mm) on the relativistic electron beam with energy of 6.2 MeV in far-field zone. We showed that bunched electron beam passing near wire metamaterial prism generates coherent Cherenkov radiation. The experiments with flat wire target were carried out in two geometries. In the first geometry the electron beam passed close to the flat wire target surface. In the second case the electron beam passed through the flat wire structure with generation of a coherent backward transition radiation (CBTR). The comparison of the Cherenkov radiation intensity and BTR intensity from the flat wire target and from the flat conductive target (conventional BTR) was made.
Calculation of the relativistic Bethe logarithm in the two-center problem
Korobov, Vladimir I; Karr, Jean-Philippe
2013-01-01
We present a variational approach to evaluate relativistic corrections of order \\alpha^2 to the Bethe logarithm for the ground electronic state of the Coulomb two center problem. That allows to estimate the radiative contribution at m\\alpha^7 order in molecular-like three-body systems such as hydrogen molecular ions H_2^+ and HD^+, or antiprotonic helium atoms. While we get 10 significant digits for the nonrelativistic Bethe logarithm, calculation of the relativistic corrections is much more involved especially for small values of bond length R. We were able to achieve a level of 3-4 significant digits starting from R=0.2 bohr, that will allow to reach 10^{-10} relative uncertainty on transition frequencies.
Calculation of the relativistic Bethe logarithm in the two-center problem
Korobov, Vladimir I.; Hilico, L.; Karr, J.-Ph.
2013-06-01
We present a variational approach to evaluate relativistic corrections of order α2 to the Bethe logarithm for the ground electronic state of the Coulomb two-center problem. That allows us to estimate the radiative contribution at mα7 order in molecular-like three-body systems such as hydrogen molecular ions H2+ and HD+ or antiprotonic helium atoms. While we get ten significant digits for the nonrelativistic Bethe logarithm, calculation of the relativistic corrections is much more involved, especially for small values of bond length R. We were able to achieve a level of three to four significant digits starting from R=0.2 bohr, which will allow us to reach 10-10 relative uncertainty on transition frequencies.
Classical calculation of relativistic frequency-shifts in an ideal Penning trap
Ketter, Jochen; Höcker, Martin; Schuh, Marc; Streubel, Sebastian; Blaum, Klaus
2013-01-01
The ideal Penning trap consists of a uniform magnetic field and an electrostatic quadrupole potential. In the classical low-energy limit, the three characteristic eigenfrequencies of a charged particle trapped in this configuration do not depend on the amplitudes of the three eigenmotions. No matter how accurate the experimental realization of the ideal Penning trap, its harmonicity is ultimately compromised by special relativity. Using a classical formalism of first-order perturbation theory, we calculate the relativistic frequency-shifts associated with the motional degrees of freedom for a spinless particle stored in an ideal Penning trap, and we compare the results with the simple but surprisingly accurate model of relativistic mass-increase.
Treating Coulomb exchange contributions in relativistic mean field calculations: why and how
Van Giai, Nguyen; 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 note, we show that the Coulomb exchange effects can be easily included with a 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.
Model operator approach to the Lamb shift calculations in relativistic many-electron atoms
Shabaev, V M; Yerokhin, V A
2013-01-01
A model operator approach to calculations of the QED corrections to energy levels in relativistic many-electron atomic systems is developed. The model Lamb shift operator is represented by a sum of local and nonlocal potentials which are defined using the results of ab initio calculations of the diagonal and nondiagonal matrix elements of the one-loop QED operator with H-like wave functions. The model operator can be easily included in any calculations based on the Dirac-Coulomb-Breit Hamiltonian. Efficiency of the method is demonstrated by comparison of the model QED operator results for the Lamb shifts in many-electron atoms and ions with exact QED calculations.
Calculations of Bose-Einstein correlations from Relativistic Quantum Molecular Dynamics
Sullivan, J.P.; Berenguer, M.; Fields, D.E.; Jacak, B.V.; Sarabura, M.; Simon-Gillo, J.; Sorge, H.; van Hecke, H. [Los Alamos National Lab., NM (United States); Pratt, S. [Michigan State Univ., East Lansing, MI (United States)
1993-10-01
Bose-Einstein correlation functions which are in good agreement with pion data can be calculated from an event generator. Here pion and (preliminary) kaon data from CERN experiment NA44 are compared to the calculations. The dynamics of 200 GeV/nucleon {sup 32}S + Pb collisions are calculated, without correlations due to interference patterns of a many-body wavefunction for identical particles, using the Relativistic Quantum Molecular Dynamics model (RQMD). The model is used to generate the phase-space coordinates of the emitted hadrons at the time they suffer their last strong interaction (freeze-out). Using the freeze-out position and momentum of pairs of randomly selected identical particles, a two-particle symmetrized wave-function is calculated and used to add two-body correlations. Details of the technique have been described previously. The method is similar to that used in the Spacer program.
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.
Nazé, C.; Verdebout, S. [Service de Chimie Quantique et Photophysique, CP160/09, Université Libre de Bruxelles, Avenue F.D. Roosevelt 50, B 1050 Brussels (Belgium); Rynkun, P.; Gaigalas, G. [Vilnius University, Institute of Theoretical Physics and Astronomy, LT-01108 Vilnius (Lithuania); Godefroid, M., E-mail: mrgodef@ulb.ac.be [Service de Chimie Quantique et Photophysique, CP160/09, Université Libre de Bruxelles, Avenue F.D. Roosevelt 50, B 1050 Brussels (Belgium); Jönsson, P. [Group for Materials Science and Applied Mathematics, Malmö University, 205-06 Malmö (Sweden)
2014-09-15
Energy levels, normal and specific mass shift parameters as well as electronic densities at the nucleus are reported for numerous states along the beryllium, boron, carbon, and nitrogen isoelectronic sequences. Combined with nuclear data, these electronic parameters can be used to determine values of level and transition isotope shifts. The calculation of the electronic parameters is done using first-order perturbation theory with relativistic configuration interaction wavefunctions that account for valence, core–valence, and core–core correlation effects as zero-order functions. Results are compared with experimental and other theoretical values, when available.
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.
Relativistic coupled-cluster calculations of transition properties in highly charged inert-gas ions
Nandy, D. K.
2016-11-01
We have carried out an extensive investigation of various spectroscopic properties of highly charged inert-gas ions using a relativistic coupled-cluster method through a one-electron detachment procedure. In particular, we have calculated the atomic states 2 s22 p53/2 2P, 2 s22 p51/2 2P, and 2 s 2 p61/2 2S in F-like inert-gas ions; 3 s23 p53/2 2P, 3 s23 p51/2 2P, and 3 s 3 p61/2 2S states in Cl-like Kr, Xe, and Rn; and 4 s24 p53/2 2P, 4 s24 p51/2 2P, and 4 s 4 p61/2 2S states in Br-like Xe and Rn. Starting from a single-reference Dirac-Hartree-Fock wave function, we construct our exact atomic states by including the dynamic correlation effects in an all-order perturbative fashion. Employing this method, we estimate the ionization potential energies of three low-lying orbitals present in their respective closed-shell configurations. Since the considered highly charged inert-gas ions exhibit huge relativistic effects, we have taken into account the corrections due to Breit interaction as well as from the dominant quantum electrodynamic correction such as vacuum polarization and self-energy effects in these systems. Using our calculated relativistic atomic wave functions and energies, we accurately determine various transition properties such as wavelengths, line strengths, oscillator strengths, transition probabilities, and lifetimes of the excited states.
Relativistic calculation of the SeH{sub 2} and TeH{sub 2} photoelectron spectra
Pernpointner, Markus [Theoretische Chemie, Universitaet Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg (Germany)], E-mail: Markus.Pernpointner@pci.uni-heidelberg.de
2006-10-26
Photoelectron (PE) spectra provide detailed insight into the electronic structure of atoms, molecules and solids. Hereby electron correlation and relativistic effects influence the structure of the PE spectrum in a complicated way necessitating a consistent theoretical treatment. By embedding the one-particle propagator technique in a four-component framework the interplay between relativistic and correlation effects can be described correctly. In this article the Dirac-Hartree-Fock algebraic diagrammatic construction scheme (DHF-ADC) together with recent applications is reviewed and fully relativistic PE spectra of SeH{sub 2} and TeH{sub 2} in combination with basis set studies are presented.
Zhang Meng; Gou Bing-Cong
2005-01-01
Variational calculations are carried out with a multiconfiguration-interaction wavefunction on the 1s22p2p 1De and 1s22p3p 3pe states to obtain the energies including the mass polarization and relativistic corrections for the beryllium isoelectronic sequence (Z=4-10). The oscillator strengths, transition rates and wavelengths are also calculated. Our results are compared with other theoretical and experimental data in the literatures. The fine structure and hyperfine structure of 1s22p3p 3pe state are also explored.
Meson Structure in a Relativistic Many-Body Approach
Llanes-Estrada, F J; Llanes-Estrada, Felipe J.; Cotanch, Stephen R.
2000-01-01
Results from an extensive relativistic many-body analysis utilizing a realistic effective QCD Hamiltonian are presented for the meson spectrum. A comparative numerical study of the BCS, TDA and RPA treatments provides new, significant insight into the condensate structure of the vacuum, the chiral symmetry governance of the pion and the meson spin, orbital and flavor mass splitting contributions. In contrast to a previous glueball application, substantial quantitative differences are computed between TDA and RPA for the light quark sector with the pion emerging as a Goldstone boson only in the RPA.
A fully relativistic approach for calculating atomic data for highly charged ions
Sampson, Douglas H. [Department of Astronomy and Astrophysics, Pennsylvania State University, University Park, PA 16802 (United States); Zhang Honglin [Applied Physics Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)], E-mail: zhang@lanl.gov; Fontes, Christopher J. [Applied Physics Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)], E-mail: cjf@lanl.gov
2009-07-15
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.
A fully relativistic approach for calculating atomic data for highly charged ions
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.
Nuclear relativistic Hartree-Fock calculations including pions interacting with a scalar field
Marcos, S.; Lopez-Quelle, M.; Niembro, R.; Savushkin, L. N. [Departamento de Fisica Moderna, Universidad de Cantabria, Santander (Spain); Departamento de Fisica Aplicada, Universidad de Cantabria, Santander (Spain); Departamento de Fisica Moderna, Universidad de Cantabria, Santander (Spain); Department of Physics, St. Petersburg University for Telecommunications, St. Petersburg (Russian Federation)
2012-10-20
The effect of pions on the nuclear shell structure is analyzed in a relativistic Hartree-Fock approximation (RHFA). The Lagrangian includes, in particular, a mixture of {pi}N pseudoscalar (PS) and pseudovector (PV) couplings, self-interactions of the scalar field {sigma} and a {sigma} - {pi} interaction that dresses pions with an effective mass (m*{sub {pi}}). It is found that an increase of m*{sub {pi}} strongly reduces the unrealistic effect of pions, keeping roughly unchanged their contribution to the total binding energy.
The grasp2K relativistic atomic structure package
Jönsson, P.; He, X.; Froese Fischer, C.; Grant, I. P.
2007-10-01
This paper describes grasp2K, a general-purpose relativistic atomic structure package. It is a modification and extension of the GRASP92 package by [F.A. Parpia, C. Froese Fischer, I.P. Grant, Comput. Phys. Comm. 94 (1996) 249]. For the sake of continuity, two versions are included. Version 1 retains the GRASP92 formats for wave functions and expansion coefficients, but no longer requires preprocessing and more default options have been introduced. Modifications have eliminated some errors, improved the stability, and simplified interactive use. The transition code has been extended to cases where the initial and final states have different orbital sets. Several utility programs have been added. Whereas Version 1 constructs a single interaction matrix for all the J's and parities, Version 2 treats each J and parity as a separate matrix. This block structure results in a reduction of memory use and considerably shorter eigenvectors. Additional tools have been developed for this format. The CPU intensive parts of Version 2 have been parallelized using MPI. The package includes a "make" facility that relies on environment variables. These make it easier to port the application to different platforms. The present version supports the 32-bit Linux and ibmSP environments where the former is compatible with many Unix systems. Descriptions of the features and the program/data flow of the package will be given in some detail in this report. Program summaryProgram title: grasp2K Catalogue identifier: ADZL_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZL_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.: 213 524 No. of bytes in distributed program, including test data, etc.: 1 328 588 Distribution format: tar.gz Programming language: Fortran and C Computer: Intel
Advances in Atomic Structure Calculations%原子结构计算的进展
Charlotte Froese Fischer
2007-01-01
Correlation and relativistic effects are both needed for accurate atomic structure calculations of energy levels and their atomic properties. For transition probabilities of radiative transitions between low-lying levels of an atom or ion, accurate wave functions for the outer region of are required. For lighter atoms, relativistic effects can be included through the Breit-Pauli approximation. This paper outlines the advances in the treatment of correlation and describes the current state of Breit-Pauli calculations for complex systems.
A "Boosted Fireball" Model for Structured Relativistic Jets
Duffell, Paul C
2013-01-01
We present a model for relativistic jets which generates a particular angular distribution of Lorentz factor and energy per solid angle. We consider a fireball with specific internal energy E/M launched with bulk Lorentz factor \\gamma_B. This "boosted fireball" model is motivated by the phenomenology of collapsar jets, but is applicable to a wide variety of relativistic flows. In its center-of-momentum frame the fireball expands isotropically, converting its internal energy into radially expanding flow with asymptotic Lorentz factor \\eta_0 \\sim E/M. In the lab frame the flow is beamed, expanding with Lorentz factor \\Gamma = 2 \\eta_0 \\gamma_B in the direction of its initial bulk motion and with characteristic opening angle \\theta_0 \\sim 1/\\gamma_B. The flow is jet-like with \\Gamma \\theta_0 \\sim 2 \\eta_0 such that jets with \\Gamma > 1/\\theta_0 are naturally produced. The choice \\eta_0 \\sim \\gamma_B \\sim 10 yields a jet with \\Gamma \\sim 200 on-axis and angular structure characterized by opening angle \\theta_0 \\s...
Relativistic all-order calculations of Th, Th$^{+}$ and Th$^{2+}$ atomic properties
Safronova, M S; Clark, Charles W
2014-01-01
Excitation energies, term designations, and $g$-factors of Th, Th$^{+}$ and Th$^{2+}$ are determined using a relativistic hybrid configuration interaction (CI) + all-order approach that combines configuration interaction and linearized coupled-cluster methods. The results are compared with other theory and experiment where available. We find some "vanishing" $g$-factors, similar to those known in lanthanide spectra. Reduced matrix elements, oscillator strengths, transition rates, and lifetimes are determined for Th$^{2+}$. To estimate the uncertainties of our results, we compared our values with the available experimental lifetimes for higher $5f7p\\ ^3G_{4}$, $7s7p\\ ^3P_{0}$, $7s7p\\ ^3P_{1}$, and $6d7p\\ ^3F_{4}$ levels of Th$^{2+}$. These calculations provide a benchmark test of the CI+all-order method for heavy systems with several valence electrons and yield recommended values for transition rates and lifetimes of Th$^{2+}$.
Olejniczak, Malgorzata; Gomes, Andre Severo Pereira
2016-01-01
We report an implementation of the nuclear magnetic resonance (NMR) shielding ($\\sigma$), isotope-independent indirect spin-spin coupling ($K$) and the magnetizability ($\\xi$) tensors in the frozen density embedding (FDE) scheme using the four-component (4c) relativistic Dirac--Coulomb (DC) Hamiltonian and the non-collinear spin density functional theory (SDFT). The formalism takes into account the magnetic balance between the large and the small components of molecular spinors and assures the gauge-origin independence of NMR shielding and magnetizability results. This implementation has been applied to hydrogen-bonded HXH$\\cdots$OH$_2$ complexes (X = Se, Te, Po) and compared with the supermolecular calculations and with the approach based on the integration of the magnetically induced current density vector. A comparison with the approximate Zeroth-Order Regular Approximation (ZORA) Hamiltonian indicates non-negligible differences in $\\sigma$ and $K$ in the HPoH$\\cdots$OH$_2$ complex, and calls for a thourou...
A particle-hole calculation for pion production in relativistic heavy-ion collisions
Norbury, J. W.; Deutchman, P. A.; Townsend, L. W.
1985-01-01
A differential cross section for pi-meson production in peripheral heavy-ion collisions is formulated within the context of a particle-hole model in the Tamm-Dancoff approximation. This is the first attempt at a fully quantum-mechanical particle-hole calculation for pion production in relativistic heavy-ion collisions. The particular reaction studied is an O-16 projectile colliding with a C-12 target at rest. In the projectile a linear combination of isobar-hole states is formed, with the possibility of a coherent isobar giant resonance. The target can be excited to its giant M1 resonance (J-pi = 1(+), T = 1) at 15.11 MeV, or to its isobar analog neighbors, B-12 at 13.4 MeV and N-12 at 17.5 MeV. The theory is compared to recent experimental results.
Monte Carlo calculations of relativistic solar proton propagation in interplanetary space
Lumme, M.; Torsti, J. J.; Vainikka, E.; Peltonen, J.; Nieminen, M.; Valtonen, E.; Arvelta, H.
1985-01-01
Particle fluxes and pitch angle distributions of relativistic solar protons at 1 AU were determined by Monte Carlo calculations. The analysis covers two hours after the release of the particles from the Sun and total of eight 100000 particle trajectories were simulated. The pitch angle scattering was assumed to be isotropic ad the scattering mean free path was varied from 0.1 to 4 AU. As an application, the solar injection time and interplanetary scattering mean free path of particles that gave rise to the GLE on May, 1978 were determined. Assuming exponential form, the injection decay time was found to be about 11 minutes. The m.f.p. of pitch angle scattering during the event was about 1 AU.
Dohn, Asmus Ougaard; Møller, Klaus Braagaard; Sauer, Stephan P. A.
2013-01-01
The geometry of tetracyanoplatinate(II) (TCP) has been optimized with density functional theory (DFT) calculations in order to compare different computational strategies. Two approximate scalar relativistic methods, i.e. the scalar zeroth-order regular approximation (ZORA) and non-relativistic ca...
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.
Exploring novel structures for manipulating relativistic laser-plasma interaction
Ji, Liangliang
2016-10-01
The prospect of realizing compact particle accelerators and x-ray sources based on high power lasers has gained numerous attention. Utilization of all the proposed schemes in the field requires the laser-matter-interaction process to be repeatable or moreover, controllable. This has been very challenging at ultra-high light intensities due to the pre-pulse issue and the limitation on target manufacturing. With recent development on pulse cleaning technique, such as XPW and the use of plasma mirror, we now propose a novel approach that leverages recent advancements in 3D nano-printing of materials and high contrast lasers to manipulate the laser-matter interactions on the micro-scales. The current 3D direct laser-writing (DLW) technique can produce repeatable structures with at a resolution as high as 100 nm. Based on 3D PIC simulations, we explored two typical structures, the micro-cylinder and micro-tube targets. The former serves to enhance and control laser-electron acceleration and the latter is dedicated to manipulate relativistic light intensity. First principle-of-proof experiments were carried out in the SCARLET laser facility and confirmed some of our predictions on enhancing direct laser acceleration of electrons and ion acceleration. We believe that the use of the micro-structured elements provides another degree of freedom in LPI and these new results will open new paths towards micro-engineering interaction process that will benefit high field science, laser-based proton therapy, near-QED physics, and relativistic nonlinear optics. This work is supported by the AFOSR Basic Research Initiative (FA9550-14-1-0085).
Do Newtonian large-scale structure simulations fail to include relativistic effects?
Faraoni, Valerio; Prain, Angus
2015-01-01
The Newtonian simulations describing the formation of large-scale structures do not include relativistic effects. A new approach to this problem is proposed, which consists of splitting the Hawking-Hayward quasi-local energy of a closed spacelike 2-surface into a "Newtonian" part due to local perturbations and a "relativistic" part due to the cosmology. It is found that the Newtonian part dominates over the relativistic one as time evolves, lending support to the validity of Newtonian simulations.
Malček, Michal; Bučinský, Lukáš; Valko, Marián; Biskupič, Stanislav
2015-09-01
The presented paper is focused on the calculation of hyperfine coupling constants (HFCC) of Cu (2+) ion in water environment. To simulate the conditions of the electron paramagnetic resonance (EPR) experiment in aqueous phase, molecular dynamics using the density functional theory (DFT) was employed. In total three different functionals (BLYP, B3LYP, M06) were employed for studying their suitability in describing coordination of Cu (2+) by water molecules. The system of our interest was composed of one Cu (2+) cation surrounded by a selected number (between thirty and fifty) of water molecules. Besides the non-relativistic HFCCs (Fermi contact terms) of Cu (2+) also the four-component relativistic HFCC calculations are presented. The importance of the proper evaluation of HFCCs, the inclusion of spin-orbit term, for Cu (2+) containing systems (Neese, J. Chem. Phys. 118, 3939 2003; Almeida et al., Chem. Phys. 332, 176 2007) is confirmed at the relativistic four-component level of theory.
Suo, Bingbing; Han, Huixian
2014-01-01
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 states for four spin-orbit components 1/2, 3/2, 5/2, and 7/2 are calculated intensively to clarify the ground state of IrO. Our calculation suggests that the ground state is of 1/2 spin-orbit component, which is highly mixed with $^4\\Sigma^-$ and $^2\\Pi$ states in $\\Lambda-S$ notation. The two low-lying states of the 5/2 and 7/2 spin-orbit components are nearly degenerate with the ground state and locate only 234 and 260 cm$^{-1}$ above, respectively. The equilibrium bond length 1.712 \\AA \\ and harmonic vibrational frequency 903 cm$^{-1}$ of the 5/2 spin-orbit component are close to the experimental measurement of 1.724 \\AA \\ and 909 cm$^{-1}$, which suggests the 5/2 state should be the low-lying state contributed to spectra in experimental study. Moreover, the electronic states that give rise to the observed trans...
Vacuum-Structure and a Relativistic Pilot Wave
Salehi, H; Golshani, M; Salehi, Hadi; Motavali, Hossein; Golshani, Mehdi
2000-01-01
We study a model for analyzing the effect of a principal violation of the Lorentz-invariance on the structure of vacuum. The model is based on the divergence theory developed by Salehi (1997). It is shown that the divergence theory can be used to model an ensemble of particles. The ensemble is characterized by the condition that its members are basically at rest in the rest frame of a preferred inertial observer in vacuum. In this way we find a direct dynamical interplay between a particle and its associated ensemble. We show that this effect can be understood in terms of the interaction of a particle with a relativistic pilot wave through an associated quantum potential.
Xiang-Jun Kuang; Xin-Qiang Wang; Gao-Bin Liu
2013-03-01
A comparative study between all-electron relativistic (AER) calculation and all-electron (AE) calculation on the H2 molecule adsorption onto small gold clusters has been performed. Compared with the corresponding AuH2 cluster obtained by AE method, the AuH2 cluster obtained by AER method has much shorter Au-H bond-length, much longer H-H distance, larger binding energy and adsorption energy, higher vertical ionization potentials (VIP), greater charge transfer, higher vibrational frequency of Au-H mode and lower vibrational frequency of H-H mode. The delocalization of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) for AuH2 cluster obtained by AER method is obvious. All these characteristics suggest that the scalar relativistic effect might strengthen the Au-H bond and weaken the H-H bond. It is believed that the scalar relativistic effect is favourable to the H2 molecule adsorption onto small gold cluster and the reactivity enhancement of H2 molecule. It may be one of the reasons why the dissociative adsorptions take place in some AuH2 clusters. With increasing size of AuH2 clusters, the influence of scalar relativistic effect becomes more significant. Some further studies focused on the influence of scalar relativistic effect on the adsorption behaviour of other small molecules onto gold clusters are necessary in the future.
"Tomography" of the cluster structure of light nuclei via relativistic dissociation
Zarubin, P I
2013-01-01
These lecture notes present the capabilities of relativistic nuclear physics for the development of the physics of nuclear clusters. Nuclear track emulsion continues to be an effective technique for pilot studies that allows one, in particular, to study the cluster dissociation of a wide variety of light relativistic nuclei within a common approach. Despite the fact that the capabilities of the relativistic fragmentation for the study of nuclear clustering were recognized quite a long time ago, electronic experiments have not been able to come closer to an integrated analysis of ensembles of relativistic fragments. The continued pause in the investigation of the "fine" structure of relativistic fragmentation has led to resumption of regular exposures of nuclear emulsions in beams of light nuclei produced for the first time at the Nuclotron of the Joint Institute for Nuclear Research (JINR, Dubna). To date, an analysis of the peripheral interactions of relativistic isotopes of beryllium, boron, carbon and nitr...
Simulations of Relativistic Collisionless Shocks: Shock Structure and Particle Acceleration
Spitkovsky, Anatoly; /KIPAC, Menlo Park
2006-04-10
We discuss 3D simulations of relativistic collisionless shocks in electron-positron pair plasmas using the particle-in-cell (PIC) method. The shock structure is mainly controlled by the shock's magnetization (''sigma'' parameter). We demonstrate how the structure of the shock varies as a function of sigma for perpendicular shocks. At low magnetizations the shock is mediated mainly by the Weibel instability which generates transient magnetic fields that can exceed the initial field. At larger magnetizations the shock is dominated by magnetic reflections. We demonstrate where the transition occurs and argue that it is impossible to have very low magnetization collisionless shocks in nature (in more than one spatial dimension). We further discuss the acceleration properties of these shocks, and show that higher magnetization perpendicular shocks do not efficiently accelerate nonthermal particles in 3D. Among other astrophysical applications, this may pose a restriction on the structure and composition of gamma-ray bursts and pulsar wind outflows.
Fasano, C.G.; Locher, M.P. (Paul Scherrer Inst., Villigen (Switzerland). Theory Group)
1991-02-01
We present a fully relativistic calculation for anti pd {yields} 5 {pi}p and anti pd {yields} 3 {pi}p that includes angular momentum and spin dynamics. We calculate the inclusive proton distributions from two diagrams: the leading 'tree' diagram, and the diagram for pion rescattering. Pion-nucleon rescattering proceeds through the {Delta} , in the Rarita-Swinger formalism, thus preserving the correct angular dependence. We use realistic parameterizations of the deuteron, keeping both the S and D states. The loop integrations for the rescattering amplitude and the phase space integrations have been done numerically. We find that the combined effects of a correct treatment of the rescattered pion and relativity are small in comparison with a simple non-relativistic calculation. (orig.).
Scalar Relativistic Study of the Structure of Rhodium Acetate
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.
Relativistic Hamiltonians and short-range structure of nuclei
Forest, Jun Lu
1998-12-01
This work is divided into two parts. In the first part, short-range structure of deuteron is studied using a nonrelativistic Hamiltonian. The equidensity surfaces for spin projection Ms = 0 distributions are found to be toroidal in shape, while those of Ms = ±1 have dumbbell shapes at large density. The toroidal shapes indicate that the tensor correlations have near maximal strength at the interparticle distance r OPEP) and the second is from boost interaction. The OPEP contribution is reduced by ~15% by the relativistic nonlocality, which may also have significant effects on pion exchange currents. However, almost all of this reduction is canceled by changes in the kinetic energy and other interaction terms, and the total effect of the nonlocalities on the binding energy is very small. The boost interactions, on the other hand, give repulsive contributions of ~0.4 (1.9) MeV in 3H (4He) and account for ~1/3 of the phenomenological part of the three-nucleon interaction needed in the nonrelativistic Hamiltonians.
The neutron halo structure of 17B studied with the relativistic Hartree-Bogoliubov theory
JI Juan-Xia; LI Jia-Xing; HAN Rui; WANG Jian-Song; HU Qiang
2012-01-01
The properties of neutron-rich boron isotopes are studied in the relativistic continuum HartreeBogoliubov theory in coordinate space with NL-SH,PK1 and TM2 effective interactions.Pairing corrections are taken into account by a density dependent force of zero range.The binding energies calculated for these nuclei agree with the experimental data quite well.The neutron-rich nucleus 17B has been predicted to have a two-neutron halo structure in its ground state.The halo structure of 17B is reproduced in a self-consistent way,and this halo is shown to be formed by the valence neutron level 2s1/2.
Christensen, N. Egede; Feuerbacher, B.
1974-01-01
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...
Savukov, I.; Safronova, U. I.; Safronova, M. S.
2015-11-01
Excitation energies, term designations, g factors, transition rates, and lifetimes of U2 + are determined using a relativistic configuration interaction (CI) + linearized-coupled-cluster (LCC) approach. The CI-LCC energies are compared with CI + many-body-perturbation-theory (MBPT) and available experimental energies. Close agreement has been found with experiment, within hundreds of cm-1. In addition, lifetimes of higher levels have been calculated for comparison with three experimentally measured lifetimes, and close agreement has been found within the experimental error. CI-LCC calculations constitute a benchmark test of the CI + all-order method in complex relativistic systems such as actinides and their ions with many valence electrons. The theory yields many energy levels, g factors, transition rates, and lifetimes of U2 + that are not available from experiment. The theory can be applied to other multivalence atoms and ions, which would be of interest to many applications.
Stanke, Monika; Palikot, Ewa; Adamowicz, Ludwik
2016-05-01
Algorithms for calculating the leading mass-velocity (MV) and Darwin (D) relativistic corrections are derived for electronic wave functions expanded in terms of n-electron explicitly correlated Gaussian functions with shifted centers and without pre-exponential angular factors. The algorithms are implemented and tested in calculations of MV and D corrections for several points on the ground-state potential energy curves of the H2 and LiH molecules. The algorithms are general and can be applied in calculations of systems with an arbitrary number of electrons.
John R. Fanchi
2017-07-01
Full Text Available Jüttner used the conventional theory of relativistic statistical mechanics to calculate the energy of a relativistic ideal gas in 1911. An alternative derivation of the energy of a relativistic ideal gas was published by Horwitz, Schieve and Piron in 1981 within the context of parametrized relativistic statistical mechanics. The resulting energy in the ultrarelativistic regime differs from Jüttner’s result. We review the derivations of energy and identify physical regimes for testing the validity of the two theories in accelerator physics and cosmology.
Gamayunov, K. V.; Khazanov, G. V.
2007-01-01
We consider the effect of oblique EMIC waves on relativistic electron scattering in the outer radiation belt using simultaneous observations of plasma and wave parameters from CRRES. The main findings can be s ummarized as follows: 1. In 1comparison with field-aligned waves, int ermediate and highly oblique distributions decrease the range of pitc h-angles subject to diffusion, and reduce the local scattering rate b y an order of magnitude at pitch-angles where the principle absolute value of n = 1 resonances operate. Oblique waves allow the absolute va lue of n > 1 resonances to operate, extending the range of local pitc h-angle diffusion down to the loss cone, and increasing the diffusion at lower pitch angles by orders of magnitude; 2. The local diffusion coefficients derived from CRRES data are qualitatively similar to the local results obtained for prescribed plasma/wave parameters. Conseq uently, it is likely that the bounce-averaged diffusion coefficients, if estimated from concurrent data, will exhibit the dependencies similar to those we found for model calculations; 3. In comparison with f ield-aligned waves, intermediate and highly oblique waves decrease th e bounce-averaged scattering rate near the edge of the equatorial lo ss cone by orders of magnitude if the electron energy does not excee d a threshold (approximately equal to 2 - 5 MeV) depending on specified plasma and/or wave parameters; 4. For greater electron energies_ ob lique waves operating the absolute value of n > 1 resonances are more effective and provide the same bounce_averaged diffusion rate near the loss cone as fiel_aligned waves do.
Rajat K. Chaudhuri
2003-12-01
Full Text Available Abstract: The coupled cluster based linear response theory which is applicable to the direct calculation of atomic and molecular properties are presented and applied to compute the ionization potentials and excitation energies of light and moderately heavy atoms. The eÃ‚Â®ect of electron correlation on the ground and excited states is studied using Hartree-Fock, Dirac-Fock and approximate two-component relativistic spinors.
Relativistic calculations of the non-resonant two-photon ionization of neutral atoms
Hofbrucker, Jiri; Fritzsche, Stephan
2016-01-01
The non-resonant two-photon one-electron ionization of neutral atoms is studied theoretically in the framework of relativistic second-order perturbation theory and independent particle approximation. In particular, the importance of relativistic and screening effects in the total two-photon ionization cross section is investigated. Detailed computations have been carried out for the K-shell ionization of neutral Ne, Ge, Xe, and U atoms. The relativistic effects significantly decrease the total cross section, for the case of U, for example, they reduce the total cross section by a factor of two. Moreover, we have found that the account for the screening effects of the remaining electrons leads to occurrence of an unexpected minimum in the total cross section at the total photon energies equal to the ionization threshold, for the case of Ne, for example, the cross section drops there by a factor of three.
Formation of dynamical structures in relativistic jets: the FRI case
Rossi, P; Bodo, G; Massaglia, S; Ferrari, A
2008-01-01
Strong observational evidence indicates that all extragalactic jets associated with AGNs move at relativistic speed up to 100 pc - 1 kpc scales from the nucleus. At larger distances, reflecting the Fanaroff-Riley radio source classification, we observe an abrupt deceleration in FR-I jets while relativistic motions persist up to Mpc scale in FR-II. Moreover, VLBI observations of some object like B2 1144+35, Mrk501 and M87 show limb brightening of the jet radio emission at the parsec scale. This effect is interpreted kinematically as due to the presence of a deboosted central spine at high Lorentz factor and of a weakly relativistic external layer. In this paper we investigate whether these effects can be interpreted by a breaking of the collimated flow by external medium entrainment favored by shear instabilities, namely Kelvin-Helmholtz instabilities. We examine in details the physical conditions under which significant deceleration of a relativistic flow is produced. We investigate the phenomenon by means of...
Relativistic Processes and the Internal Structure of Neutron Stars
Alvarez-Castillo, D E
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.
Relativistic Pseudospin Symmetry and the Structure of Nuclear States
Leviatan, A
2001-01-01
We show that a natural explanation for characteristic features (angular momentum and radial quantum numbers) of pseudospin doublets and intruder levels in nuclei can be obtained by combining the relativistic attributes of pseudospin symmetry with known properties of Dirac bound states.
Global nuclear-structure calculations
Moeller, P.; Nix, J.R.
1990-04-20
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 {epsilon}{sub 2} and {epsilon}{sub 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 {Beta}-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 inelastic scattering processes of relativistic electrons in oriented crystals
Hinderks, Dieter; Kohl, Helmut
2015-04-15
The inelastic scattering of electrons in oriented crystals has been used to determine the positions of atoms within a crystal, to obtain site-dependent electron energy loss spectra and, more recently, to obtain an energy loss signal corresponding to the circular dichroism in X-ray absorption spectroscopy. The theoretical approaches currently used for the description of these processes are based on the nonrelativistic Schrödinger equation. Nowadays many experiments, however, are conducted with incident energies of 200 or 300 keV. Therefore it is indispensable to use a relativistic description for such processes based on the Dirac equation. Using the Coulomb gauge it is shown, that the fully relativistic cross sections for plane wave scattering are given by the modulus square of a sum of two terms: one describing the electrostatic interactions similar to the nonrelativistic theory plus one additional term describing the interaction of the specimen with the magnetic field produced by the incident electron. In crystals both terms can interfere leading to large deviations from nonrelativistic theory. - Highlights: • Inelastic scattering of relativistic electrons in oriented crystals is described. • We have derived equations for relativistic Bloch waves. • Strong deviations from nonrelativistic theory have been demonstrated.
Light scattering test regarding the relativistic nature of heat
Sandoval-Villalbazo, A
2006-01-01
The dynamic structure factor of a simple relativistic fluid is calculated. The coupling of acceleration with the heat flux present in Eckart's version of irreversible relativistic thermodynamics is examined using the Rayleigh-Brillouin spectrum of the fluid. A modification of the width of the Rayleigh peak associated to Eckart's picture of the relativistic nature of heat is predicted and estimated.
Light scattering test regarding the relativistic nature of heat
2005-01-01
The dynamic structure factor of a simple relativistic fluid is calculated. The coupling of acceleration with the heat flux present in Eckart's version of irreversible relativistic thermodynamics is examined using the Rayleigh-Brillouin spectrum of the fluid. A modification of the width of the Rayleigh peak associated to Eckart's picture of the relativistic nature of heat is predicted and estimated.
Priti; Dipti; Gangwar, R. K.; Srivastava, R.
2017-01-01
Electron impact excitation cross-sections and rate coefficients have been calculated using fully relativistic distorted wave theory for several fine-structure transitions from the ground as well as excited states of cesium atom in the wide range of incident electron energy. These processes play dominant role in low pressure hydrogen-cesium plasma, which is relevant to the negative ion based neutral beam injectors for the ITER project. As an application, the calculated detailed cross-sections are used to construct a reliable collisional radiative (CR) model to characterize the hydrogen-cesium plasma. Other processes such as radiative population transfer, electron impact ionization and mutual neutralization of Cs+ ion with negative hydrogen ion along with their reverse processes are also taken into account. The calculated cross-sections and the extracted plasma parameters from the present model are compared with the available experimental and theoretical results.
Relativistic multireference many-body perturbation theory calculations on Au64+ - Au69+ ions
Vilkas, M J; Ishikawa, Y; Trabert, E
2006-03-31
Many-body perturbation theory (MBPT) calculations are an adequate tool for the description of the structure of highly charged multi-electron ions and for the analysis of their spectra. They demonstrate this by way of a re-investigation of n=3, {Delta}n=0 transitions in the EUV spectra of Na-, Mg-, Al-like, and Si-like ions of Au that have been obtained previously by heavy-ion accelerator based beam-foil spectroscopy. They discuss the evidence and propose several revisions on the basis of the multi-reference many-body perturbation theory calculations of Ne- through P-like ions of Au.
A relativistic signature in large-scale structure
Bartolo, Nicola; Bertacca, Daniele; Bruni, Marco; Koyama, Kazuya; Maartens, Roy; Matarrese, Sabino; Sasaki, Misao; Verde, Licia; Wands, David
2016-09-01
In General Relativity, the constraint equation relating metric and density perturbations is inherently nonlinear, leading to an effective non-Gaussianity in the dark matter density field on large scales-even if the primordial metric perturbation is Gaussian. Intrinsic non-Gaussianity in the large-scale dark matter overdensity in GR is real and physical. However, the variance smoothed on a local physical scale is not correlated with the large-scale curvature perturbation, so that there is no relativistic signature in the galaxy bias when using the simplest model of bias. It is an open question whether the observable mass proxies such as luminosity or weak lensing correspond directly to the physical mass in the simple halo bias model. If not, there may be observables that encode this relativistic signature.
Relativistic Interpretation of Newtonian Simulations for Cosmic Structure Formation
Fidler, Christian; Rampf, Cornelius; Crittenden, Robert; Koyama, Kazuya; Wands, David
2016-01-01
The standard numerical tools for studying non-linear collapse of matter are Newtonian $N$-body simulations. Previous work has shown that these simulations are in accordance with General Relativity (GR) up to first order in perturbation theory, provided that the effects from radiation can be neglected. In this paper we show that the present day matter density receives more than 1% corrections from radiation on large scales if Newtonian simulations are initialised before $z=50$. We provide a relativistic framework in which unmodified Newtonian simulations are compatible with linear GR even in the presence of radiation. Our idea is to use GR perturbation theory to keep track of the evolution of relativistic species and the relativistic spacetime consistent with the Newtonian trajectories computed in $N$-body simulations. If metric potentials are sufficiently small, they can be computed using a first-order Einstein-Boltzmann code such as CLASS. We make this idea rigorous by defining a class of GR gauges, the Newt...
A relativistic signature in large-scale structure: Scale-dependent bias from single-field inflation
Bartolo, Nicola; Bruni, Marco; Koyama, Kazuya; Maartens, Roy; Matarrese, Sabino; Sasaki, Misao; Verde, Licia; Wands, David
2015-01-01
In General Relativity, the constraint equation relating metric and density perturbations is inherently nonlinear, leading to an effective non-Gaussianity in the density field on large scales -- even if the primordial metric perturbation is Gaussian. This imprints a relativistic signature in large-scale structure which is potentially observable, for example via a scale-dependent galaxy bias. The effect has been derived and then confirmed by independent calculations, using second-order perturbation theory. Recently, the physical reality of this relativistic effect has been disputed. The counter-argument is based on the claim that a very long wavelength curvature perturbation can be removed by a coordinate transformation. We argue that while this is true locally, the large-scale curvature cannot be removed by local coordinate transformations. The transformation itself contains the long-wavelength modes and thus includes the correlation. We show how the separate universe approach can be used to understand this co...
Kovács, Attila
2017-03-17
Actinide trioxide (AnO3, An = U, Np, Pu, Am, Cm) molecules have been investigated by relativistic multireference quantum chemical calculations with the goal to elucidate their electronic structures. The molecular geometries of the ground and selected excited electronic states have been optimized at the spin-orbit-free complete active space second-order perturbation theory (SF-CASPT2) level. The low-lying vertical excitation states have been computed and characterized by CASPT2 calculations taking into account spin-orbit coupling. The reason for the considerable lengthening of the equatorial An-O bond in AmO3 and CmO3 with respect to the other trioxides has been analyzed on the basis of valence molecular orbitals of the SF ground electronic states. For the bond in question a singly occupied π orbital has been identified, this orbital is doubly occupied in the other (An = U, Np, Pu) trioxides. The clarified electronic structures of the investigated AnO3 molecules confirmed the pentavalent character of Am and Cm in their trioxides in contrast to the hexavalent character of U, Np, and Pu.
Three dimensional filamentary structures of a relativistic electron beam in Fast Ignition plasmas
Karmakar, Anupam; Pukhov, Alexander
2008-01-01
The filamentary structures and associated electromagnetic fields of a relativistic electron beam have been studied by three dimensional particle-in-cell (PIC) simulations in the context of Fast Ignition fusion. The simulations explicitly include collisions in return plasma current and distinctly examine the effects of beam temperature and collisions on the growth of filamentary structures generated.
Pašteka, L. F.; Eliav, E.; Borschevsky, A.; Kaldor, U.; Schwerdtfeger, P.
2017-01-01
The first ionization potential (IP) and electron affinity (EA) of the gold atom have been determined to an unprecedented accuracy using relativistic coupled cluster calculations up to the pentuple excitation level including the Breit and QED contributions. We reach meV accuracy (with respect to the experimental values) by carefully accounting for all individual contributions beyond the standard relativistic coupled cluster approach. Thus, we are able to resolve the long-standing discrepancy between experimental and theoretical IP and EA of gold.
Properties and structure of N=Z nuclei within relativistic mean field theory
GAO Yuan; DONG Jian-Min; ZHANG Hong-Fei; ZUO Wei; LI Jun-Qing
2009-01-01
The axially deformed relativistic mean field theory with the force NLSH has been performed in the blocked BCS approximation to investigate the properties and structure of N=Z nuclei from Z=20 to Z=48.Some ground state quantities such as binding energies, quadrupole deformations, one/two-nucleon separation energies, root-mean-square (rms) radii of charge and neutron, and shell gaps have been calculated.The results suggest that large deformations can be found in medium-heavy nuclei with N=Z=38-42.The charge and neutron rms radii increase rapidly beyond the magic number N=Z=28 until Z=42 with increasing nucleon number, which is similar to isotope shift, yet beyond Z=42, they decrease dramatically as the structure changes greatly from Z=42 to Z=43.The evolution of shell gaps with proton number Z can be clearly observed.Besides the appearance of possible new shell closures, some conventional shell closures have been found to disappear in some region.In addition, we found that the Coulomb interaction is not strong enough to breakdown the shell structure of protons in the current region.
Crater, Horace; van Alstine, Peter
2004-08-01
A large number of treatments of the meson spectrum have been tried that consider mesons as quark-antiquark bound states. Recently, we used relativistic quantum “constraint” mechanics to introduce a fully covariant treatment defined by two coupled Dirac equations. For field-theoretic interactions, this procedure functions as a “quantum mechanical transform of the Bethe-Salpeter equation.” Here, we test its spectral fits against those provided by an assortment of models: Wisconsin model, Iowa State model, Brayshaw model, and the popular semirelativistic treatment of Godfrey and Isgur. We find that the fit provided by the two-body Dirac model for the entire meson spectrum competes with the best fits to partial spectra provided by the others and does so with the smallest number of interaction functions without additional cutoff parameters necessary to make other approaches numerically tractable. We discuss the distinguishing features of our model that may account for the relative overall success of its fits. Note especially that in our approach for QCD, the resulting pion mass and associated Goldstone behavior depend sensitively on the preservation of relativistic couplings that are crucial for its success when solved nonperturbatively for the analogous two-body bound states of QED.
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.
Phillips, D R; Devine, N K
1998-01-01
The electromagnetic interactions of a relativistic two-body bound state are formulated in three dimensions using an equal-time (ET) formalism. This involves a systematic reduction of four-dimensional dynamics to a three-dimensional form by integrating out the time components of relative momenta. A conserved electromagnetic current is developed for the ET formalism. It is shown that consistent truncations of the electromagnetic current and the $NN$ interaction kernel may be made, order-by-order in the coupling constants, such that appropriate Ward-Takahashi identities are satisfied. A meson-exchange model of the $NN$ interaction is used to calculate deuteron vertex functions. Calculations of electromagnetic form factors for elastic scattering of electrons by deuterium are performed using an impulse-approximation current. Negative-energy components of the deuteron's vertex function and retardation effects in the meson-exchange interaction are found to have only minor effects on the deuteron form factors.
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.
Calculation of strange star structure
GH Bordbar
2009-12-01
Full Text Available In this paper, we have considered that the strange-star consists of quark matter from its center to surface. For quark matter, we have used two models, the MIT bag model and string-flip like model. In the bag model, the energy of the system has been considered the kinetic energy of the particles of system in addition to a constant B. We have considered two states for B, one of them is constant and the other one is density dependent. The second state has been obtained from the recent Cern data from quark-geleon plasma formation. In string-flip like model, the energy of the particles of the system has been obtained from the Schrodinger equation, where the Hamiltonian has been considered the sum of kinetic and potential energies. The potential in Hamiltonian is the general potential which depends on density that is the block potential. In the String-flip like model, the block potential is linear or square functions of the relative distance between two quarks. We have also obtained the equation of state of quark matter for all considered cases. Finally, we have computed the structure of the quark star using our equations of state.
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.
QED shift calculations in relativistic many-electron atoms and ions
Tupitsyn, I I; Safronova, M S; Shabaev, V M; Dzuba, V A
2016-01-01
We incorporated quantum electrodynamics (QED) corrections into the broadly-applicable high-precision relativistic method that combines configuration interaction (CI) and linearized coupled-cluster approaches. With the addition of the QED, this CI+all-order method allows one to accurately predict properties of heavy ions of particular interest to the design of precision atomic clocks and tests of fundamental physics. To evaluate the accuracy of the QED contributions and test various QED models, we incorporated four different one-electron QED potentials. We demonstrated that all of them give consistent and reliable results. For the strongly bound electrons (i.e. inner electrons of heavy atoms, or valence electrons in highly-charged ions), the nonlocal potentials are more accurate, than the local one. Results are presented for cases of particular experimental interest.
Bubin, Sergiy; Komasa, Jacek; Stanke, Monika; Adamowicz, Ludwik
2010-03-01
We present very accurate quantum mechanical calculations of the three lowest S-states [1s22s2(S10), 1s22p2(S10), and 1s22s3s(S10)] of the two stable isotopes of the boron ion, B10+ and B11+. At the nonrelativistic level the calculations have been performed with the Hamiltonian that explicitly includes the finite mass of the nucleus as it was obtained by a rigorous separation of the center-of-mass motion from the laboratory frame Hamiltonian. The spatial part of the nonrelativistic wave function for each state was expanded in terms of 10 000 all-electron explicitly correlated Gaussian functions. The nonlinear parameters of the Gaussians were variationally optimized using a procedure involving the analytical energy gradient determined with respect to the nonlinear parameters. The nonrelativistic wave functions of the three states were subsequently used to calculate the leading α2 relativistic corrections (α is the fine structure constant; α =1/c, where c is the speed of light) and the α3 quantum electrodynamics (QED) correction. We also estimated the α4 QED correction by calculating its dominant component. A comparison of the experimental transition frequencies with the frequencies obtained based on the energies calculated in this work shows an excellent agreement. The discrepancy is smaller than 0.4 cm-1.
Bubin, Sergiy; Komasa, Jacek; Stanke, Monika; Adamowicz, Ludwik
2010-03-21
We present very accurate quantum mechanical calculations of the three lowest S-states [1s(2)2s(2)((1)S(0)), 1s(2)2p(2)((1)S(0)), and 1s(2)2s3s((1)S(0))] of the two stable isotopes of the boron ion, (10)B(+) and (11)B(+). At the nonrelativistic level the calculations have been performed with the Hamiltonian that explicitly includes the finite mass of the nucleus as it was obtained by a rigorous separation of the center-of-mass motion from the laboratory frame Hamiltonian. The spatial part of the nonrelativistic wave function for each state was expanded in terms of 10,000 all-electron explicitly correlated Gaussian functions. The nonlinear parameters of the Gaussians were variationally optimized using a procedure involving the analytical energy gradient determined with respect to the nonlinear parameters. The nonrelativistic wave functions of the three states were subsequently used to calculate the leading alpha(2) relativistic corrections (alpha is the fine structure constant; alpha=1/c, where c is the speed of light) and the alpha(3) quantum electrodynamics (QED) correction. We also estimated the alpha(4) QED correction by calculating its dominant component. A comparison of the experimental transition frequencies with the frequencies obtained based on the energies calculated in this work shows an excellent agreement. The discrepancy is smaller than 0.4 cm(-1).
Probing the Internal Structure of Magnetized, Relativistic Jets with Numerical Simulations
José-María Martí
2016-10-01
Full Text Available From an observational point of view, unveiling the physical processes behind the nature of the jets emanating from radio-loud AGN demands the resolution of the structure across the jet with the highest angular resolutions. Relying on a magneto-fluid dynamical description, numerical simulations can help to characterize the internal structure of jets (transversal structure, magnetic field structure, internal shocks, etc.. In the first part of the paper, we shall discuss equilibrium models of magnetized, relativistic, infinite, axisymmetric jets with rotation propagating through a homogeneous, static, unmagnetized ambient medium. Then, these transversal equilibrium profiles will be used to build steady models of overpressured, superfast-magnetosonic, relativistic jets, with the aim of characterizing their internal structure in connection with their dominant type of energy (internal energy: hot jets; rest-mass energy: kinetically-dominated jets; magnetic energy: Poynting-flux-dominated jets.
Full relativistic calculations of the quadrupole and electric field gradients for C2, N2, and O2
Zhang Li; Zhu Zheng-He
2013-01-01
In the present work we calculate the energies,quadrupole moments,and electric field gradients (EFGs) of molecules C2,N2,and O2 based on the DIRRCI method with basis aug-cc-pVTZ-DK.We prove that the quadratic force constant k2 is the product of charge and EFG at its equilibrium nuclear distance.The dipole charge distributions for these symmetrical molecules are all in equilibrium,however,the quadrupole charge distributions are far from equilibrium; among these,there is the most remarkable deviation from equilibrium for N2,for its many charges concentrate on two sides of the molecule,which is in agreement with the well-known characteristic of the nitrogen molecule.The relativistic effect is remarkable even for the same period.
Atomic Structure Calculations for Neutral Oxygen
Norah Alonizan; Rabia Qindeel; Nabil Ben Nessib
2016-01-01
Energy levels and oscillator strengths for neutral oxygen have been calculated using the Cowan (CW), SUPERSTRUCTURE (SS), and AUTOSTRUCTURE (AS) atomic structure codes. The results obtained with these atomic codes have been compared with MCHF calculations and experimental values from the National Institute of Standards and Technology (NIST) database.
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
Vilkas, M J; Ishikawa, Y; Trabert, E
2007-03-27
Relativistic multireference many-body perturbation theory calculations have been performed on Xe{sup 43+}-Xe{sup 39+} ions, resulting in energy levels, electric dipole transition probabilities, and level lifetimes. The second-order many-body perturbation theory calculation of energy levels included mass shifts, frequency-dependent Breit correction and Lamb shifts. The calculated transition energies and E1 transition rates are used to present synthetic spectra in the extreme ultraviolet range for some of the Xe ions.
LI XIANG-DONG; TAN MING-LIANG; YI YOU-GEN; SHENG YONG; JIANG GANG; ZHANG ZHI-HONG; ZHU ZHENG-HE; ZHAO YONG-KUAN
2000-01-01
This paper reports the theoretical calculation of Breit, self-energy, and vacuum polarization corrections in the Ne like system using multi-configuration Dirac-Fock method with the orbital polarization. The relations of these corrections with the atomic number and the orbital symmetries are shown and the calculated correction energies are compared with other calculated results. Our Breit correction energies are all smaller by leV as maximum than the other theoretical Breit correction energies and the differences reveal systematical relation with atomic number. It is found that the configuration interactions have great effect on Breit corrections while the orbital polarization has much smaller effect on Breit corrections. The self-energy and vacuum polarization obtained by our calculation are much different from that in previous literatures for some transitions.
Filatov, Michael; Zou, Wenli; Cremer, Dieter
2012-08-07
Based on the analytic derivatives formalism for the spin-free normalized elimination of the small component method, a new computational scheme for the calculation of the electric field gradient at the atomic nuclei was developed and presented. The new computational scheme was tested by the calculation of the electric field gradient at the mercury nucleus in a series of Hg-containing inorganic and organometallic compounds. The benchmark calculations demonstrate that the new formalism is capable of reproducing experimental and theoretical reference data with high accuracy. The method developed can be routinely applied to the calculation of large and very large molecules and holds considerable promise for the interpretation of the experimental data of biologically relevant compounds containing heavy elements.
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]...
Safronova, U I; Johnson, W R
2016-01-01
Energy levels of 30 low-lying states of Lu2+ and allowed electric-dipole matrix elements between these states are evaluated using a relativistic all-order method in which all single, double and partial triple excitations of Dirac-Fock wave functions are included to all orders of perturbation theory. Matrix elements are critically evaluated for their accuracy and recommended values of the matrix elements are given together with uncertainty estimates. Line strengths, transition rates and lifetimes of the metastable 5d(3/2) and 5d(5/2) states are calculated. Recommended values are given for static polarizabilities of the 6s, 5d and 6p states and tensor polarizabilities of the 5d and 6p(3/2) states. Uncertainties of the polarizability values are estimated in all cases. The blackbody radiation shift of the 6s(1/2)-5d(5/2) transition frequency of the Lu2+ ion is calculated with the aid of the recommended scalar polarizabilities of the 6s(1/2) and 5d(5/2) states. Finally, A and B hyperfine constants are determined f...
Safronova, U. I.; Safronova, M. S.; Johnson, W. R.
2016-09-01
Energy levels of 30 low-lying states of Lu2 + and allowed electric-dipole matrix elements between these states are evaluated using a relativistic all-order method in which all single, double, and partial triple excitations of Dirac-Fock wave functions are included to all orders of perturbation theory. Matrix elements are critically evaluated for their accuracy and recommended values of the matrix elements are given together with uncertainty estimates. Line strengths, transition rates, and lifetimes of the metastable 5 d3 /2 and 5 d5 /2 states are calculated. Recommended values are given for static polarizabilities of the 6 s , 5 d , and 6 p states and tensor polarizabilities of the 5 d and 6 p3 /2 states. Uncertainties of the polarizability values are estimated in all cases. The blackbody radiation shift of the 6 s1 /2-5 d5 /2 transition frequency of the Lu2 + ion is calculated with the aid of the recommended scalar polarizabilities of the 6 s1 /2 and 5 d5 /2 states. Finally, A and B hyperfine constants are determined for states of 2+175Lu with n ≤9 . This work provides recommended values of transition matrix elements, polarizabilities, and hyperfine constants of Lu2 +, critically evaluated for accuracy, for benchmark tests of high-precision theoretical methodology and planning of future experiments.
Rowland, D R [Student Support Services, University of Queensland, Brisbane QLD 4072 (Australia)
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.
Hilbert manifold structure for asymptotically hyperbolic relativistic initial data
Fougeirol, Jérémie
2016-01-01
We provide a Hilbert manifold structure {\\`a} la Bartnik for the space of asymptotically hyperbolic initial data for the vacuum constraint equations. The adaptation led us to prove new weighted Poincar{\\'e} and Korn type inequalities for AH manifolds with inner boundary and weakly regular metric.
Mondragon-Suarez, J. H.; Sandoval-Villalbazo, A.; Garcia-Perciante, A. L.
2013-09-01
The problem of structure formation in relativistic dissipative fluids was analyzed in a previous work within Eckart's framework, in which the heat flux is coupled to the hydrodynamic acceleration, additional to the usual temperature gradient term. It was shown that in such case, the pathological behavior of fluctuations leads to the disappearance of the gravitational instability responsible for structure formation (Mondragon-Suarez and Sandoval-Villalbazo in Gen Relativ Gravit 44:139-145, 2012). In the present work the problem is revisited using a constitutive equation derived from relativistic kinetic theory. This new relation, in which the heat flux is not coupled to the hydrodynamic acceleration, leads to a consistent first order in the gradients formalism. In this case the gravitational instability remains, and only relativistic corrections to the Jeans wave number are obtained. In the calculation here shown the non-relativistic limit is recovered, opposite to what happens in Eckart's case (Hiscock and Lindblom in Phys Rev D 31:725-733, 1985).
Assessment of self-consistent field convergence in spin-dependent relativistic calculations
Nakano, Masahiko; Seino, Junji; Nakai, Hiromi
2016-07-01
This Letter assesses the self-consistent field (SCF) convergence behavior in the generalized Hartree-Fock (GHF) method. Four acceleration algorithms were implemented for efficient SCF convergence in the GHF method: the damping algorithm, the conventional direct inversion in the iterative subspace (DIIS), the energy-DIIS (EDIIS), and a combination of DIIS and EDIIS. Four different systems with varying complexity were used to investigate the SCF convergence using these algorithms, ranging from atomic systems to metal complexes. The numerical assessments demonstrated the effectiveness of a combination of DIIS and EDIIS for GHF calculations in comparison with the other discussed algorithms.
Gourlaouen, Christophe; Piquemal, Jean-Philip; Saue, Trond; Parisel, Olivier
2006-01-30
Hartree-Fock and DFT (B3LYP) nonrelativistic (scalar relativistic pseudopotentials for the metallic cation) and relativistic (molecular four-component approach coupled to an all-electron basis set) calculations are performed on a series of six nd10 (n+1)s0 [M(H2O)]p+ complexes to investigate their geometry, either planar C2v or nonplanar C(s). These complexes are, formally, entities originating from the complexation of a water molecule to a metallic cation: in the present study, no internal reorganization has been found, which ensures that the complexes can be regarded as a water molecule interacting with a metallic cation. For [Au(H2O)]+ and [Hg(H2O)]2+, it is observed that both electronic correlation and relativistic effects are required to recover the C(s) structures predicted by the four-component relativistic all-electron DFT calculations. However, including the zero-point energy corrections makes these shallow C(s) minima vanish and the systems become floppy. In all other systems, namely [Cu(H2O)]+, [Zn(H2O)]2+, [Ag(H2O)]+, and [Cd(H2O)]2+, all calculations predict a C2v geometry arising from especially flat potential energy surfaces related to the out-of-plane wagging vibration mode. In all cases, our computations point to the quasi-perfect transferability of the atomic pseudopotentials considered toward the molecular species investigated. A rationalization of the shape of the wagging potential energy surfaces (i.e., single well vs. double well) is proposed based on the Constrained Space Orbital Variation decompositions of the complexation energies. Any way of stabilizing the lowest unoccupied orbital of the metallic cation is expected to favor charge-transfer (from the highest occupied orbital(s) of the water ligand), covalence, and, consequently, C(s) structures. The CSOV complexation energy decompositions unambiguously reveal that such stabilizations are achieved by means of relativistic effects for [Au(H2O)]+, and, to a lesser extent, for [Hg(H2O)]2
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.
Multigrid Methods in Electronic Structure Calculations
Briggs, E L; Bernholc, J
1996-01-01
We describe a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods provide effective convergence acceleration and preconditioning on all length scales, thereby permitting efficient calculations for ill-conditioned systems with long length scales or high energy cut-offs. We discuss specific implementations of multigrid and real-space algorithms for electronic structure calculations, including an efficient multigrid-accelerated solver for Kohn-Sham equations, compact yet accurate discretization schemes for the Kohn-Sham and Poisson equations, optimized pseudo\\-potentials for real-space calculations, efficacious computation of ionic forces, and a complex-wavefunction implementation for arbitrary sampling of the Brillioun zone. A particular strength of a real-space multigrid approach is its ready adaptability to massively parallel computer architectures, and we present an implementation for the Cray-T3D with essen...
Relativistic Flows Using Spatial and Temporal Adaptive Structured Mesh Refinement. I. Hydrodynamics
Wang, Peng; Zhang, Weiqun
2007-01-01
Astrophysical relativistic flow problems require high resolution three-dimensional numerical simulations. In this paper, we describe a new parallel three-dimensional code for simulations of special relativistic hydrodynamics (SRHD) using both spatially and temporally structured adaptive mesh refinement (AMR). We used method of lines to discrete SRHD equations spatially and used a total variation diminishing (TVD) Runge-Kutta scheme for time integration. For spatial reconstruction, we have implemented piecewise linear method (PLM), piecewise parabolic method (PPM), third order convex essentially non-oscillatory (CENO) and third and fifth order weighted essentially non-oscillatory (WENO) schemes. Flux is computed using either direct flux reconstruction or approximate Riemann solvers including HLL, modified Marquina flux, local Lax-Friedrichs flux formulas and HLLC. The AMR part of the code is built on top of the cosmological Eulerian AMR code {\\sl enzo}, which uses the Berger-Colella AMR algorithm and is parall...
Systematic nuclear structure studies using relativistic mean field theory in mass region A ˜ 130
Shukla, A.; Åberg, Sven; Bajpeyi, Awanish
2017-02-01
Nuclear structure studies for even-even nuclei in the mass region \\backsim 130, have been performed, with a special focus around N or Z = 64. On the onset of deformation and lying between two closed shell, these nuclei have attracted attention in a number of studies. A revisit to these experimentally accessible nuclei has been made via the relativistic mean field. The role of pairing and density depletion in the interior has been specially investigated. Qualitative analysis between two versions of relativistic mean field suggests that there is no significant difference between the two approaches. Moreover, the role of the filling {{{s}}}1/2 orbital in density depletion towards the centre has been found to be consistent with our earlier work on the subject Shukla and Åberg (2014 Phys. Rev. C 89 014329).
Block Tridiagonal Matrices in Electronic Structure Calculations
Petersen, Dan Erik
This thesis focuses on some of the numerical aspects of the treatment of the electronic structure problem, in particular that of determining the ground state electronic density for the non–equilibrium Green’s function formulation of two–probe systems and the calculation of transmission in the Lan...
Konecny, Lukas; Kadek, Marius; Komorovsky, Stanislav; Malkina, Olga L; Ruud, Kenneth; Repisky, Michal
2016-12-13
The Liouville-von Neumann equation based on the four-component matrix Dirac-Kohn-Sham Hamiltonian is transformed to a quasirelativistic exact two-component (X2C) form and then used to solve the time evolution of the electronic states only. By this means, a significant acceleration by a factor of 7 or more has been achieved. The transformation of the original four-component equation of motion is formulated entirely in matrix algebra, following closely the X2C decoupling procedure of Ilias and Saue [ J. Chem. Phys. 2007 , 126 , 064102 ] proposed earlier for a static (time-independent) case. In a dynamic (time-dependent) regime, however, an adiabatic approximation must in addition be introduced in order to preserve the block-diagonal form of the time-dependent Dirac-Fock operator during the time evolution. The resulting X2C Liouville-von Neumann electron dynamics (X2C-LvNED) is easy to implement as it does not require an explicit form of the picture-change transformed operators responsible for the (higher-order) relativistic corrections and/or interactions with external fields. To illustrate the accuracy and performance of the method, numerical results and computational timings for nonlinear optical properties are presented. All of the time domain X2C-LvNED results show excellent agreement with the reference four-component calculations as well as with the results obtained from frequency domain response theory.
ZhangHongfei; ZuoWei; SoojaeRenIm; ZhouXiaohong; LiJunqing
2003-01-01
In recent years the discovery of Super Heavy Element (SHE) with atomic number Z=108～116 has opened up a new era of research in nuclear physics, however, the extreme difficulties to synthesize SHE greatly restrict the experimental studies on it, so that the theoretical studies are very important. The Relativistic Mean Field theory (RMF) is proved to be a simple and successful theory due to its great success in describing the bulk properties at the β-stable valley, as well as nuclei far from the β-stable line, and gives good predictions for nuclei far beyond the end of the known periodic table. In the framework of RMF we have calculated the properties on SHN such as the binding energy, the deformation, single and double neutron separation energy, and the a-decay half-life and so on for nuclei Z=108～114 and N=156～190. The axial deformations considered by using the expansion of harmonic oscillator basis. The Lagrangian wc have used is as the following form:
Analysing the Transverse Structure of the Relativistic Jets of AGN
Murphy, E; Gabuzda, D C
2013-01-01
This paper describes a method of fitting total intensity and polarization profiles in VLBI images of astrophysical jets to profiles predicted by a theoretical model. As an example, the method is used to fit profiles of the jet in the Active Galactic Nucleus Mrk501 with profiles predicted by a model in which a cylindrical jet of synchrotron plasma is threaded by a magnetic field with helical and disordered components. This fitting yields model Stokes Q profiles that agree with the observed profiles to within the 1-2 \\sigma uncertainties; the I model and observed profiles are overall not in such good agreement, with the model I profiles being generally more symmetrical than the observed profiles. Consistent fitting results are obtained for profiles derived from 6cm VLBI images at two distances from the core, and also for profiles obtained for different wavelengths at a single location in the VLBI jet. The most striking success of the model is its ability to reproduce the spine-sheath polarization structure obse...
Numerical Calculation of Coupling Impedances in Kicker Modules for Non-Relativistic Particle Beams
Doliwa, B
2004-01-01
In the context of heavy-ion synchrotrons, coupling impedances in ferrite-loaded structures (e.g. fast kicker modules) are known to have a significant influence on beam stability. While bench measurements are feasible today, it is desirable to have the coupling impedances in hands already during the design process of the respective components. To achieve this goal, as a first step, we have carried out numerical analyses of simple ferrite-containing test systems within the framework of the Finite Integration Technique[1]. This amounts to solving the full set of Maxwell's equations in frequency domain, the particle beam being represented by an appropriate excitation current. With the resulting electromagnetic fields, one may then readily compute the corresponding coupling impedances. Despite the complicated material properties of ferrites, our results show that their numerical treatment is possible, thus opening up a way to determine a crucial parameter of kicker devices before construction.
The Planck Blackbody Spectrum Follows from the Structure of Relativistic Spacetime
Boyer, Timothy H
2016-01-01
Here we show that within classical physics, the Planck blackbody spectrum can be derived directly from the structure of relativistic spacetime. In noninertial frames, thermal radiation at positive temperature is connected directly to zero-point radiation whose spectrum follows from the geodesic structure of the spacetime. The connection between zero-point radiation and thermal radiation at postive temperature is through a time-dilating conformal transformation in the noninertial frame. Transferring the spectrum back to Minskowski spacetime, the Planck spectrum is obtained.
Dielectric laser acceleration of non-relativistic electrons at a photonic structure
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
Relativistic Flows Using Spatial And Temporal Adaptive Structured Mesh Refinement. I. Hydrodynamics
Wang, Peng; Abel, Tom; Zhang, Weiqun; /KIPAC, Menlo Park
2007-04-02
Astrophysical relativistic flow problems require high resolution three-dimensional numerical simulations. In this paper, we describe a new parallel three-dimensional code for simulations of special relativistic hydrodynamics (SRHD) using both spatially and temporally structured adaptive mesh refinement (AMR). We used method of lines to discrete SRHD equations spatially and used a total variation diminishing (TVD) Runge-Kutta scheme for time integration. For spatial reconstruction, we have implemented piecewise linear method (PLM), piecewise parabolic method (PPM), third order convex essentially non-oscillatory (CENO) and third and fifth order weighted essentially non-oscillatory (WENO) schemes. Flux is computed using either direct flux reconstruction or approximate Riemann solvers including HLL, modified Marquina flux, local Lax-Friedrichs flux formulas and HLLC. The AMR part of the code is built on top of the cosmological Eulerian AMR code enzo, which uses the Berger-Colella AMR algorithm and is parallel with dynamical load balancing using the widely available Message Passing Interface library. We discuss the coupling of the AMR framework with the relativistic solvers and show its performance on eleven test problems.
Brik, M. G.; Ogasawara, K.
2007-11-01
Systematic analysis of the energy level scheme and ground state absorption of the Cr4+ ion in Li2CaSiO4 crystal was performed using the exchange charge model of the crystal field [B.Z. Malkin, in: A.A. Kaplyanskii, B.M. Macfarlane (Eds.), Spectroscopy of Solids Containing Rare-earth Ions, North-Holland, Amsterdam, 1987, pp. 33-50] and recently developed first-principles approach to the analysis of the absorption spectra of impurity ions in crystals based on the discrete variational multielectron (DVME) method [K. Ogasawara, T. Iwata, Y. Koyama, T. Ishii, I. Tanaka, H. Adachi, Phys. Rev. B 64 (2001) 115413]. Using the former method, the values of parameters of crystal field acting on the Cr4+ ion valence electrons were calculated using the Li2CaSiO4 crystal structure data. Energy levels of the Cr4+ ion obtained after diagonalizing the crystal field Hamiltonian are in good agreement with those obtained from the experimental spectra. The latter method is based on the numerical solution of the Dirac equation; therefore, all relativistic effects are automatically considered. As a result, energy level scheme of Cr4+ and its absorption spectra in both polarizations were calculated, assigned and compared with experimental data; energy of the lowest charge transfer transition was evaluated and compared with theoretical predictions for the CrO44- complex available in the literature. The main features of the experimental spectra shape are reproduced well by the calculations. By performing analysis of the molecular orbitals (MO) population, it was shown that the covalent effects play an important role in formation of the spectral properties of Cr4+ ion in the considered crystal.
Relativistic Band Structure and Fermi Surface of PdTe2 by the LMTO Method
Jan, J. P.; Skriver, Hans Lomholt
1977-01-01
The energy bands of the trigonal layer compound PdTe2 have been calculated, using the relativistic linear muffin-tin orbitals method. The bandstructure is separated into three distinct regions with low-lying Te 5s bands, conduction bands formed by Pd 4d and Te 5p states, and high-lying bands formed...... by Pd 5p, Te 6s and Te 5d states. Density of states and joint density of states have been calculated from the bands determined over the appropriate irreducible zone. The Fermi surface consists of two closed sheets in band 11 and band 13, and sheets in band 12 connected to one another by tubes...
Wen, D; Wang, X; Ai, B; Liu, G; Dong, D; Liu, L; Wen, De-hua; Chen, Wei; Wang, Xian-ju; Ai, Bao-quan; Liu, Guo-tao; Dong, Dong-qiao; Liu, Liang-gang
2003-01-01
The influence of the rotation on the total masses and radii of the neutron stars are calculated by the Hartle's slow rotation formalism, while the equation of state is considered in a relativistic $\\sigma-\\omega$ model. Comparing with the observation, the calculating result shows that the double neutron star binaries are more like hyperon stars and the neutron stars of X-ray binaries are more like traditional neutron stars. As the changes of the mass and radius to a real neutron star caused by the rotation are very small comparing with the total mass and radius, one can see that Hartle's approximate method is rational to deal with the rotating neutron stars. If three property values: mass, radius and period are observed to the same neutron star, then the EOS of this neutron star could be decided entirely.
Andonian, G; Barber, S; O'Shea, F H; Fedurin, M; Kusche, K; Swinson, C; Rosenzweig, J B
2017-02-03
Temporal pulse tailoring of charged-particle beams is essential to optimize efficiency in collinear wakefield acceleration schemes. In this Letter, we demonstrate a novel phase space manipulation method that employs a beam wakefield interaction in a dielectric structure, followed by bunch compression in a permanent magnet chicane, to longitudinally tailor the pulse shape of an electron beam. This compact, passive, approach was used to generate a nearly linearly ramped current profile in a relativistic electron beam experiment carried out at the Brookhaven National Laboratory Accelerator Test Facility. Here, we report on these experimental results including beam and wakefield diagnostics and pulse profile reconstruction techniques.
Andonian, G.; Barber, S.; O'Shea, F. H.; Fedurin, M.; Kusche, K.; Swinson, C.; Rosenzweig, J. B.
2017-02-01
Temporal pulse tailoring of charged-particle beams is essential to optimize efficiency in collinear wakefield acceleration schemes. In this Letter, we demonstrate a novel phase space manipulation method that employs a beam wakefield interaction in a dielectric structure, followed by bunch compression in a permanent magnet chicane, to longitudinally tailor the pulse shape of an electron beam. This compact, passive, approach was used to generate a nearly linearly ramped current profile in a relativistic electron beam experiment carried out at the Brookhaven National Laboratory Accelerator Test Facility. Here, we report on these experimental results including beam and wakefield diagnostics and pulse profile reconstruction techniques.
Isogeometric analysis in electronic structure calculations
Cimrman, Robert; Kolman, Radek; Tůma, Miroslav; Vackář, Jiří
2016-01-01
In electronic structure calculations, various material properties can be obtained by means of computing the total energy of a system as well as derivatives of the total energy w.r.t. atomic positions. The derivatives, also known as Hellman-Feynman forces, require, because of practical computational reasons, the discretized charge density and wave functions having continuous second derivatives in the whole solution domain. We describe an application of isogeometric analysis (IGA), a spline modification of finite element method (FEM), to achieve the required continuity. The novelty of our approach is in employing the technique of B\\'ezier extraction to add the IGA capabilities to our FEM based code for ab-initio calculations of electronic states of non-periodic systems within the density-functional framework, built upon the open source finite element package SfePy. We compare FEM and IGA in benchmark problems and several numerical results are presented.
Zhang, C J; Hua, J F; Xu, X L; Li, F; Pai, C-H; Wan, Y; Wu, Y P; Gu, Y Q; Mori, W B; Joshi, C; Lu, W
2016-07-11
A new method capable of capturing coherent electric field structures propagating at nearly the speed of light in plasma with a time resolution as small as a few femtoseconds is proposed. This method uses a few femtoseconds long relativistic electron bunch to probe the wake produced in a plasma by an intense laser pulse or an ultra-short relativistic charged particle beam. As the probe bunch traverses the wake, its momentum is modulated by the electric field of the wake, leading to a density variation of the probe after free-space propagation. This variation of probe density produces a snapshot of the wake that can directly give many useful information of the wake structure and its evolution. Furthermore, this snapshot allows detailed mapping of the longitudinal and transverse components of the wakefield. We develop a theoretical model for field reconstruction and verify it using 3-dimensional particle-in-cell (PIC) simulations. This model can accurately reconstruct the wakefield structure in the linear regime, and it can also qualitatively map the major features of nonlinear wakes. The capturing of the injection in a nonlinear wake is demonstrated through 3D PIC simulations as an example of the application of this new method.
Zhang, C J; Xu, X L; Li, F; Pai, C -H; Wan, Y; Wu, Y P; Gu, Y Q; Mori, W B; Joshi, C; Lu, W
2016-01-01
A new method capable of capturing coherent electric field structures propagating at nearly the speed of light in plasma with a time resolution as small as a few femtoseconds is proposed. This method uses a few femtoseconds long relativistic electron bunch to probe the wake produced in a plasma by an intense laser pulse or an ultra-short relativistic charged particle beam. As the probe bunch traverses the wake, its momentum is modulated by the electric field of the wake, leading to a density variation of the probe after free-space propagation. This variation of probe density produces a snapshot of the wake that can directly give many useful information of the wake structure and its evolution. Furthermore, this snapshot allows detailed mapping of the longitudinal and transverse components of the wakefield. We develop a theoretical model for field reconstruction and verify it using 3-dimensional particle-in-cell (PIC) simulations. This model can accurately reconstruct the wakefield structure in the linear regime...
Zhang, C. J.; Hua, J. F.; Xu, X. L.; Li, F.; Pai, C.-H.; Wan, Y.; Wu, Y. P.; Gu, Y. Q.; Mori, W. B.; Joshi, C.; Lu, W.
2016-07-01
A new method capable of capturing coherent electric field structures propagating at nearly the speed of light in plasma with a time resolution as small as a few femtoseconds is proposed. This method uses a few femtoseconds long relativistic electron bunch to probe the wake produced in a plasma by an intense laser pulse or an ultra-short relativistic charged particle beam. As the probe bunch traverses the wake, its momentum is modulated by the electric field of the wake, leading to a density variation of the probe after free-space propagation. This variation of probe density produces a snapshot of the wake that can directly give many useful information of the wake structure and its evolution. Furthermore, this snapshot allows detailed mapping of the longitudinal and transverse components of the wakefield. We develop a theoretical model for field reconstruction and verify it using 3-dimensional particle-in-cell (PIC) simulations. This model can accurately reconstruct the wakefield structure in the linear regime, and it can also qualitatively map the major features of nonlinear wakes. The capturing of the injection in a nonlinear wake is demonstrated through 3D PIC simulations as an example of the application of this new method.
Lattice QCD Calculation of Nucleon Structure
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
Lattice QCD Calculation of Nucleon Structure
Liu, Keh-Fei; Draper, Terrence
2016-08-30
It is emphasized in the 2015 NSAC Long Range Plan [1] 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 rst-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 [2], axial-vector [3], NN [4], and scalar [5] form factors, the quark spin contribution [6] to the proton spin, the strangeness magnetic moment [7], the quark orbital angular momentum [8], the quark momentum fraction [9], and the quark and glue decomposition of the proton momentum and angular momentum [10]. These rst round of calculations were done with Wilson fermions in the `quenched' approximation where the dynamical e ects of the quarks in the sea are not taken into account in the Monte Carlo simulation to generate the background gauge con gurations. Beginning in 2000, we have started implementing the overlap fermion formulation into the spectroscopy and structure calculations [11, 12]. 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 [13], charm and strange quark masses, the charmonium spectrum and the Ds meson decay constant fDs [14], the strangeness and charmness [15], the
Relativistic Consistent Angular-Momentum Projected Shell-Model:Relativistic Mean Field
LI Yan-Song; LONG Gui-Lu
2004-01-01
We develop a relativistic nuclear structure model, relativistic consistent angular-momentum projected shellmodel (RECAPS), which combines the relativistic mean-field theory with the angular-momentum projection method.In this new model, nuclear ground-state properties are first calculated consistently using relativistic mean-field (RMF)theory. Then angular momentum projection method is used to project out states with good angular momentum from a few important configurations. By diagonalizing the hamiltonian, the energy levels and wave functions are obtained.This model is a new attempt for the understanding of nuclear structure of normal nuclei and for the prediction of nuclear properties of nuclei far from stability. In this paper, we will describe the treatment of the relativistic mean field. A computer code, RECAPS-RMF, is developed. It solves the relativistic mean field with axial-symmetric deformation in the spherical harmonic oscillator basis. Comparisons between our calculations and existing relativistic mean-field calculations are made to test the model. These include the ground-state properties of spherical nuclei 16O and 208Pb,the deformed nucleus 20Ne. Good agreement is obtained.
Relativistic description of electron scattering on the deuteron
Hummel, E
1994-01-01
Within a quasipotential framework a relativistic analysis is presented of the deuteron current. Assuming that the singularities from the nucleon propagators are important, a so-called equal time approximation of the current is constructed. This is applied to both elastic and inelastic electron scattering. As dynamical model the relativistic one boson exchange model is used. Reasonable agreement is found with a previous relativistic calculation of the elastic electromagnetic form factors of the deuteron. For the unpolarized inelastic electron scattering effects of final state interactions and relativistic corrections to the structure functions are considered in the impulse approximation. Two specific kinematic situations are studied as examples.
Effects of Rotation and Relativistic Charge Flow on Pulsar Magnetospheric Structure
Muslimov, A G; Muslimov, Alex G.; Harding, Alice K.
2005-01-01
We propose an analytical 3-D model of the open field-line region of a neutron star (NS) magnetosphere. We construct an explicit analytic solution for arbitrary obliquity (angle between the rotation and magnetic axes) incorporating the effects of magnetospheric rotation, relativistic flow of charges (e.g. primary electron beam) along the open field lines, and E X B drift of these charges. Our solution employs the space-charge-limited longitudinal current calculated in the electrodynamic model of Muslimov & Tsygan (1992) and is valid up to very high altitudes nearly approaching the light cylinder. We assume that in the innermost magnetosphere, the NS magnetic field can be well represented by a static magnetic dipole configuration. At high altitudes the open magnetic field lines significantly deviate from those of a static dipole and tend to focus into a cylindrical bundle, swept back in the direction opposite to the rotation, and also bent towards the rotational equator. We briefly discuss some implications...
Structure of 55Ti and 49Ca from relativistic one-neutron knockout
Maierbeck, P; Krücken, R; Kröll, T; Alvarez-Pol, H; Aksouh, F; Aumann, T; Behr, K; Benjamim, E A; Benlliure, J; Bildstein, V; Böhmer, M; Boretzky, K; García-Borge, M J; Brünle, A; Bürger, A; Caamaño, M; Casarejos, E; Chatillon, A; Chulkov, L V; Cortina-Gil, D; Enders, J; Eppinger, K; Fästermann, T; Friese, J; Fabbietti, L; Gascón, M; Geissel, H; Gerl, J; Górska, M; Hansen, P G; Jonson, B; Kanungo, R; Kiselev, O; Kojouharov, I; Klimkiewicz, A; Kurtukian, T; Kurz, N; Larsson, K; Bleis, T Le; Mahata, K; Maier, L; Nilsson, T; Nociforo, C; Nyman, G; Pascual-Izarra, C; Perea, A; Pérez, D; Prochazka, A; Rodriguez-Tajes, C; Rossi, D; Schaffner, H; Schrieder, G; Schwertel, S; Simon, H; Sitár, B; Stanoiu, M; Sümmerer, K; Tengblad, O; Weick, H; Winkler, S; Brown, B A; Otsuka, T; Tostevin, J; Rae, W D M
2008-01-01
Results are presented from a one-neutron knockout reaction at relativistic energies on 50Ca and 56Ti using the GSI FRS as a two-stage magnetic spectrometer and the Miniball array for gamma-ray detection. Inclusive and exclusive longitudinal momentum distributions and cross-sections were measured enabling the determination of the orbital angular momentum of the populated states. First-time observation of the 3.35(15) MeV nu f7/2-hole state in 49Ca and the 955(6) keV nu p3/2-hole state in 55Ti is reported. The measured data clearly indicates that the ground state of 55Ti is a 1/2- state, in agreement with shell-model calculations using the GXPF1A interaction that predict a sizable N=34 gap in 54Ca.
Buchert, Thomas
2012-01-01
In this first paper we present a Lagrangian framework for the description of structure formation in general relativity, restricting attention to irrotational dust matter. As an application we present a self-contained derivation of a general-relativistic analogue of Zel'dovich's approximation for the description of structure formation in cosmology, and compare it with previous suggestions in the literature. This approximation is then investigated: paraphrasing the derivation in the Newtonian framework we provide general-relativistic analogues of the basic system of equations for a single dynamical field variable and recall the first-order perturbation solution of these equations. We then define a general-relativistic analogue of Zel'dovich's approximation and investigate consequences by functionally evaluating relevant variables. We so obtain a possibly powerful model that, although constructed through extrapolation of a perturbative solution, can be used to address non-perturbatively, e.g. problems of structu...
Safronova, M S; Derevianko, S A
1999-01-01
Removal energies and hyperfine constants of the lowest four $ns, np_{1/2}$ and $np_{3/2}$ states in Na, K, Rb and Cs are calculated; removal energies of the n=7--10 states and hyperfine constants of the n=7 and 8 states in Fr are also calculated. The calculations are based on the relativistic single-double (SD) approximation in which single and double excitations of Dirac-Hartree-Fock (DHF) wave functions are included to all-orders in perturbation theory. Using SD wave functions, accurate values of removal energies, electric-dipole matrix elements and static polarizabilities are obtained, however, SD wave functions give poor values of magnetic-dipole hyperfine constants for heavy atoms. To obtain accurate values of hyperfine constants for heavy atoms, we include triple excitations partially in the wave functions. The present calculations provide the basis for reevaluating PNC amplitudes in Cs and Fr.
Jones, Bernard J. T.; Markovic, Dragoljub
1997-06-01
Preface; Prologue: Conference overview Bernard Carr; Part I. The Universe At Large and Very Large Redshifts: 2. The size and age of the Universe Gustav A. Tammann; 3. Active galaxies at large redshifts Malcolm S. Longair; 4. Observational cosmology with the cosmic microwave background George F. Smoot; 5. Future prospects in measuring the CMB power spectrum Philip M. Lubin; 6. Inflationary cosmology Michael S. Turner; 7. The signature of the Universe Bernard J. T. Jones; 8. Theory of large-scale structure Sergei F. Shandarin; 9. The origin of matter in the universe Lev A. Kofman; 10. New guises for cold-dark matter suspects Edward W. Kolb; Part II. Physics and Astrophysics Of Relativistic Compact Objects: 11. On the unification of gravitational and inertial forces Donald Lynden-Bell; 12. Internal structure of astrophysical black holes Werner Israel; 13. Black hole entropy: external facade and internal reality Valery Frolov; 14. Accretion disks around black holes Marek A. Abramowicz; 15. Black hole X-ray transients J. Craig Wheeler; 16. X-rays and gamma rays from active galactic nuclei Roland Svensson; 17. Gamma-ray bursts: a challenge to relativistic astrophysics Martin Rees; 18. Probing black holes and other exotic objects with gravitational waves Kip Thorne; Epilogue: the past and future of relativistic astrophysics Igor D. Novikov; I. D. Novikov's scientific papers and books.
Magnetic structures propagating in non-equilibrium relativistic plasma of pulsar wind nebulae
Petrov, A. E.; Bykov, A. M.
2016-11-01
The kinetic model of highly non-equilibrium relativistic electron-positron plasma is used to study dynamical magnetic structures in pulsar wind nebulae (PWNe). The evolution equation which describes a propagation of a long-wavelength magnetosonic type perturbation of small but finite amplitude is derived. The wavelength is assumed to be longer than the scattering length of the background positrons and electrons. The rates of scattering of electrons and positrons by the stochastic magnetic field fluctuations are distinguished but the difference is supposed to be small compared with the gyrofrequencies of particles. The phase velocity, the dissipation rate and the dispersion length of the magnetic pulse are studied as the functions of plasma parameters and the scattering rates of electrons and positrons. The model being confronted to observations can help to determine the pulsar wind composition, particle distribution and non-thermal pressure in PWNe.
3D Simulations of Relativistic Precessing Jets Probing the Structure of Superluminal Sources
Aloy, M A; Gómez, J L; Agudo, I; Müller, E; Ibanyez, J M; Aloy, Miguel Angel; Marti, Jose Maria; Gomez, Jose Luis; Agudo, Ivan; Mueller, Ewald; Ibanyez, Jose Maria
2003-01-01
We present the results of a three-dimensional, relativistic, hydrodynamic simulation of a precessing jet into which a compact blob of matter is injected. A comparison of synthetic radio maps computed from the hydrodynamic model, taking into account the appropriate light travel time delays, with those obtained from observations of actual superluminal sources shows that the variability of the jet emission is the result of a complex combination of phase motions, viewing angle selection effects, and non-linear interactions between perturbations and the underlying jet and/or the external medium. These results question the hydrodynamic properties inferred from observed apparent motions and radio structures, and reveal that shock-in-jet models may be overly simplistic.
Relativistic Radiation Mediated Shocks
Budnik, Ran; Sagiv, Amir; Waxman, Eli
2010-01-01
The structure of relativistic radiation mediated shocks (RRMS) propagating into a cold electron-proton plasma is calculated and analyzed. A qualitative discussion of the physics of relativistic and non relativistic shocks, including order of magnitude estimates for the relevant temperature and length scales, is presented. Detailed numerical solutions are derived for shock Lorentz factors $\\Gamma_u$ in the range $6\\le\\Gamma_u\\le30$, using a novel iteration technique solving the hydrodynamics and radiation transport equations (the protons, electrons and positrons are argued to be coupled by collective plasma processes and are treated as a fluid). The shock transition (deceleration) region, where the Lorentz factor $ \\Gamma $ drops from $ \\Gamma_u $ to $ \\sim 1 $, is characterized by high plasma temperatures $ T\\sim \\Gamma m_ec^2 $ and highly anisotropic radiation, with characteristic shock-frame energy of upstream and downstream going photons of a few~$\\times\\, m_ec^2$ and $\\sim \\Gamma^2 m_ec^2$, respectively.P...
Aerts, Patrick Johan Coenraad
1986-01-01
Computational Theoretical Chemnistry is a research area which, as far as electronic structure problems are concerned, encompasses essentially the development of theoretically sound, yet computionally feasable quantum mechanical models for atoms melecules and the solid state. ... Zie: Introduction
The special relativistic shock tube
Thompson, Kevin W.
1986-01-01
The shock-tube problem has served as a popular test for numerical hydrodynamics codes. The development of relativistic hydrodynamics codes has created a need for a similar test problem in relativistic hydrodynamics. The analytical solution to the special relativistic shock-tube problem is presented here. The relativistic shock-jump conditions and rarefaction solution which make up the shock tube are derived. The Newtonian limit of the calculations is given throughout.
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.
A monolithic relativistic electron beam source based on a dielectric laser accelerator structure
McNeur, Josh; Carranza, Nestor; Travish, Gil; Yin Hairong; Yoder, Rodney [UCLA Dept. of Physics and Astronomy, Los Angeles, CA 90095 (United States); College of Physical Electronics, University of Electronic Science and Technology of China, Chengdu, Sichuan, 610054 (China); Manhattanville College, Physics Dept., 2900 Purchase St., Purchase, NY 10577 (United States)
2012-12-21
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.
Garcilazo, H., E-mail: humberto@esfm.ipn.mx [Escuela Superior de Fisica y Matematicas, Instituto Politecnico Nacional, Edificio 9, 07738 Mexico D.F. (Mexico); Gal, A., E-mail: avragal@savion.huji.ac.il [Racah Institute of Physics, Hebrew University, Jerusalem 91904 (Israel)
2013-01-02
The {pi}{Lambda}N-{pi}{Sigma}N coupled-channel system with quantum numbers (Y,I,J{sup P})=(1,3/2 ,2{sup +}) is studied in a relativistic three-body model, using two-body separable interactions in the dominant p-wave pion-baryon and {sup 3}S{sub 1}YN channels. Three-body equations are solved in the complex energy plane to search for quasibound state and resonance poles, producing a robust narrow {pi}{Lambda}N resonance about 10-20 MeV below the {pi}{Sigma}N threshold. Viewed as a dibaryon, it is a {sup 5}S{sub 2} quasibound state consisting of {Sigma}(1385)N and {Delta}(1232)Y components. Comparison is made between the present relativistic model calculation and a previous, outdated nonrelativistic calculation which resulted in a {pi}{Lambda}N bound state. Effects of adding a K{sup Macron }NN channel are studied and found insignificant. Possible production and decay reactions of this (Y,I,J{sup P})=(1,3/2 ,2{sup +}) dibaryon are discussed.
Sampaio, J. M.; Madeira, T. I.; Guerra, M.; Parente, F.; Indelicato, P.; Santos, J. P.; Marques, J. P.
2016-10-01
In this work, we derive X-ray production cross-sections from electron-impact ionization cross-sections for Ne, Ar, Kr, Xe, Rn, and Uuo, calculated in the modified relativistic binary-encounter-Bethe model, and using as the only input parameter the binding energies obtained in the Dirac-Fock approach. Radiative and radiationless transition probabilities necessary to compute the inter- and intra-shell atomic yields were calculated in the same approach. Shell electron-impact ionization cross-sections and X-ray production cross-sections are compared with the corresponding cross-sections retrieved from the National Institute of Standards and Technology Reference Database and available experimental data.
An efficient solver for large structured eigenvalue problems in relativistic quantum chemistry
Shiozaki, Toru
2015-01-01
We report an efficient program for computing the eigenvalues and symmetry-adapted eigenvectors of very large quaternionic (or Hermitian skew-Hamiltonian) matrices, using which structure-preserving diagonalization of matrices of dimension N > 10000 is now routine on a single computer node. Such matrices appear frequently in relativistic quantum chemistry owing to the time-reversal symmetry. The implementation is based on a blocked version of the Paige-Van Loan algorithm [D. Kressner, BIT 43, 775 (2003)], which allows us to use the Level 3 BLAS subroutines for most of the computations. Taking advantage of the symmetry, the program is faster by up to a factor of two than state-of-the-art implementations of complex Hermitian diagonalization; diagonalizing a 12800 x 12800 matrix took 42.8 (9.5) and 85.6 (12.6) minutes with 1 CPU core (16 CPU cores) using our symmetry-adapted solver and Intel MKL's ZHEEV that is not structure-preserving, respectively. The source code is publicly available under the FreeBSD license.
Mendez, A R; Sandoval-Villalbazo, A
2016-01-01
A correction to the Jeans stability criterion due to heat conduction is established for the case of high temperature gases. This effect is only relevant for relativistic fluids and includes an additional term due to a density gradient driven heat flux. The result is obtained by thoroughly analyzing the exponentially growing modes present in the dynamics of density fluctuations in the linearized relativistic Navier-Stokes regime. The corrections to the corresponding Jeans mass and wavenumber are explicitly obtained and are compared to the non-relativistic and non-dissipative values using the transport coefficients obtained in the BGK approximation.
Block Tridiagonal Matrices in Electronic Structure Calculations
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...
M. E. Dieckmann
2008-11-01
Full Text Available Recent particle-in-cell (PIC simulation studies have addressed particle acceleration and magnetic field generation in relativistic astrophysical flows by plasma phase space structures. We discuss the astrophysical environments such as the jets of compact objects, and we give an overview of the global PIC simulations of shocks. These reveal several types of phase space structures, which are relevant for the energy dissipation. These structures are typically coupled in shocks, but we choose to consider them here in an isolated form. Three structures are reviewed. (1 Simulations of interpenetrating or colliding plasma clouds can trigger filamentation instabilities, while simulations of thermally anisotropic plasmas observe the Weibel instability. Both transform a spatially uniform plasma into current filaments. These filament structures cause the growth of the magnetic fields. (2 The development of a modified two-stream instability is discussed. It saturates first by the formation of electron phase space holes. The relativistic electron clouds modulate the ion beam and a secondary, spatially localized electrostatic instability grows, which saturates by forming a relativistic ion phase space hole. It accelerates electrons to ultra-relativistic speeds. (3 A simulation is also revised, in which two clouds of an electron-ion plasma collide at the speed 0.9c. The inequal densities of both clouds and a magnetic field that is oblique to the collision velocity vector result in waves with a mixed electrostatic and electromagnetic polarity. The waves give rise to growing corkscrew distributions in the electrons and ions that establish an equipartition between the electron, the ion and the magnetic energy. The filament-, phase space hole- and corkscrew structures are discussed with respect to electron acceleration and magnetic field generation.
Chaudhuri, Supriya K.; Mukherjee, Prasanta K.; Fricke, Burkhard
2017-03-01
The effect of Debye and quantum plasma environment on the structural properties such as spin orbit splitting, relativistic mass correction and Darwin term for a few iso-electronic members of hydrogen viz. C5 +, O7 +, Ne9 +, Mg11 +, Si13 +, S15 +, Ar17 +, Ca19 + and Ti21 + has been analysed systematically for the first time for a range of coupling strengths of the plasma. The Debye plasma environment has been treated under a standard screened Coulomb potential (SCP) while the quantum plasma has been treated under an exponential cosine screened Coulomb potential (ECSCP). Estimation of the spin orbit splitting under SCP and ECSCP plasma is restricted to the lowest two dipole allowed states while for the other two properties, the ground state as well as the first two excited states have been chosen. Calculations have been extended to nuclear charges for which appreciable relativistic corrections are noted. In all cases calculations have been extended up to such screening parameters for which the respective excitation energies tend towards their stability limit determined by the ionisation potential at that screening parameter. Interesting behavior of the respective properties with respect to the plasma coupling strength has been noted.
Microscopic Processes in Relativistic Jets
Nishikawa, K.-I.; Hardee, P.; Mizuno, Y.; Medvedev, M.; Zhang, B.; Nordlund, A.; Fredricksen, J.; Sol, H.; Niemiec, J.; Lyubarsky, Y.;
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 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.
Exact power series solutions of the structure equations of the general relativistic isotropic fluid stars with linear barotropic and polytropic equations of state
Harko, T
2016-01-01
Obtaining exact solutions of the spherically symmetric general relativistic gravitational field equations describing the interior structure of an isotropic fluid sphere is a long standing problem in theoretical and mathematical physics. The usual approach to this problem consists mainly in the numerical investigation of the Tolman-Oppenheimer-Volkoff and of the mass continuity equations, which describes the hydrostatic stability of the dense stars. In the present paper we introduce an alternative approach for the study of the relativistic fluid sphere, based on the relativistic mass equation, obtained by eliminating the energy density in the Tolman-Oppenheimer-Volkoff equation. Despite its apparent complexity, the relativistic mass equation can be solved exactly by using a power series representation for the mass, and the Cauchy convolution for infinite power series. We obtain exact series solutions for general relativistic dense astrophysical objects described by the linear barotropic and the polytropic equa...
Barik, N.; Jena, S.N.
1982-11-01
We show here that the relativistic consistency of an effective power-law potential V(r) = Ar/sup ..nu../+V/sub 0/ (with A, ..nu..>0) (used successfully to describe the heavy-meson spectra) in generating Dirac bound states of QQ-bar and Qq-bar systems implies, and also at the same time is implied by, an equally mixed vector-scalar Lorentz structure which was observed phenomenologically in the fine-hyperfine splittings of meson spectra.
'Antigravity' Propulsion and Relativistic Hyperdrive
Felber, F S
2006-01-01
Exact payload trajectories in the strong gravitational fields of compact masses moving with constant relativistic velocities are calculated. The strong field of a suitable driver mass at relativistic speeds can quickly propel a heavy payload from rest to a speed significantly faster than the driver, a condition called hyperdrive. Hyperdrive thresholds and maxima are calculated as functions of driver mass and velocity.
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
Relativistic spherical plasma waves
Bulanov, S. S.; Maksimchuk, A.; Schroeder, C. B.; Zhidkov, A. G.; Esarey, E.; Leemans, W. P.
2012-02-01
Tightly focused laser pulses that diverge or converge in underdense plasma can generate wake waves, having local structures that are spherical waves. Here we study theoretically and numerically relativistic spherical wake waves and their properties, including wave breaking.
Wang, K.; Chen, Z. B.; Si, R.; Jönsson, P.; Ekman, J.; Guo, X. L.; Li, S.; Long, F. Y.; Dang, W.; Zhao, X. H.; Hutton, R.; Chen, C. Y.; Yan, J.; Yang, X.
2016-10-01
Level energies, wavelengths, electric dipole, magnetic dipole, electric quadrupole, and magnetic quadrupole transition rates, oscillator strengths, and line strengths from combined relativistic configuration interaction and many-body perturbation calculations are reported for the 201 fine-structure states of the 2{s}22{p}6, 2{s}22{p}53l, 2s2{p}63l, 2{s}22{p}54l, 2s2{p}64l, 2{s}22{p}55l, and 2{s}22{p}56l configurations in all Ne-like ions between Cr xv and Kr xxvii. Calculated level energies and transition data are compared with experiments from the National Institute of Standards and Technology (NIST) and CHIANTI databases, and other recent benchmark calculations. The mean energy difference with the NIST experiments is only 0.05%. The present calculations significantly increase the amount of accurate spectroscopic data for the n > 3 states in a number of Ne-like ions of astrophysical interest. A complete data set should be helpful for analyzing new observations from solar and other astrophysical sources, and is also likely to be useful for modeling and diagnosing a variety of plasmas, including astronomical and fusion plasma.
Wang, Kai; Si, Ran; Jönsson, Per; Ekman, Jörgen; Guo, Xue Lin; Li, Shuang; Long, Fei Yun; Dang, Wei; Zhao, Xiao Hui; Hutton, Roger; Chen, Chong Yang; Yan, Jan; Yang, Xu
2016-01-01
Level energies, wavelengths, electric dipole, magnetic dipole, electric quadrupole, and magnetic quadrupole transition rates, oscillator strengths, and line strengths from combined relativistic configuration interaction and many-body perturbation calculations are reported for the 201 fine-structure states of the $2s^2 2p^6$, $2s^2 2p^5 3l$, $2s 2p^6 3l$, $2s^2 2p^5 4l$, $2s 2p^6 4l$, $2s^2 2p^5 5l$, and $2s^2 2p^5 6l$ configurations in all Ne-like ions between Cr XV and Kr XXVII. Calculated level energies and transition data are compared with experiments from the NIST and CHIANTI databases, and other recent benchmark calculations. The mean energy difference with the NIST experiments is only 0.05%. The present calculations significantly increase the amount of accurate spectroscopic data for the $n >3$ states in a number of Ne-like ions of astrophysics interest. A complete dataset should be helpful in analyzing new observations from the solar and other astrophysical sources, and is also likely to be useful for ...
$\\Lambda$ polarization in peripheral collisions at moderate relativistic energies
Xie, Y L; Stöcker, H; Wang, D J; Csernai, L P
2016-01-01
The polarization of $\\Lambda$ hyperons from relativistic flow vorticity is studied in peripheral heavy ion reactions at FAIR and NICA energies, just above the threshold of the transition to the Quark-Gluon Plasma. Previous calculations at higher energies with larger initial angular momentum, predicted significant $\\Lambda$ polarization based on the classical vorticity term in the polarization, while relativistic modifications decreased the polarization and changed its structure in the momentum space. At the lower energies studied here, we see the same effect namely that the relativistic modifications decrease the polarization arising from the initial shear flow vorticity.
CHEN Jin-Gen; ZHOU Xing-Fei; WANG Kun; MA Guo-Liang; TIAN Wen-Dong; ZUO Jia-Xu; MA Chun-Wang; CHEN Jin-Hui; YAN Ting-Zhi; SHEN Wen-Qing; CAI Xiang-Zhou; WANG Ting-Tai; MA Yu-Gang; REN Zhong-Zhou; FANG De-Qing; ZHONG Chen; WEI Yi-Bin; GUO Wei
2004-01-01
@@ A candidate for proton halo nucleus 23Al is investigated based on the constrained calculations in the framework of the deformed relativistic mean field (RMF) model with the NL075 parameter set. It is shown by the constrained calculations that the ground state of 23Al has a large deformation that corresponds to the prolate shape. With that large deformation, the non-constrained RMF calculation predicts that there appears an inversion between the 2s1/2 [211] and 1d5/2 [202] shells. The valence proton of 23Al is weakly bound and occupies 2s1/2 [211] and 1d5/2 [202] with the weights of 56% and 29%, respectively. The calculated RMS radius for matter is in agreement with the experimental one. It is also predicted that the difference between the proton RMS radius and the neutron one is very large. This suggests that there exists a proton halo in 23Al.
Troxel, M A; Peel, Austin
2013-01-01
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 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...
Horstmann, Ana C. C.; Albuquerque, Holokx A.; Manchein, Cesar
2017-05-01
In this work, we have characterized changes in the dynamics of a two-dimensional relativistic standard map in the presence of dissipation and specially when it is submitted to thermal effects modeled by a Gaussian noise reservoir. By the addition of thermal noise in the dissipative relativistic standard map (DRSM) it is possible to suppress typical stable periodic structures (SPSs) embedded in the chaotic domains of parameter space for large enough temperature strengths. Smaller SPSs are first affected by thermal effects, starting from their borders, as a function of temperature. To estimate the necessary temperature strength capable to destroy those SPSs we use the largest Lyapunov exponent to obtain the critical temperature (TC) diagrams. For critical temperatures the chaotic behavior takes place with the suppression of periodic motion, although the temperature strengths considered in this work are not so large to convert the deterministic features of the underlying system into a stochastic ones.
Electronic structure calculations on helical conducting polymers.
Ripoll, Juan D; Serna, Andrei; Guerra, Doris; Restrepo, Albeiro
2010-10-21
We present a study of the electronic structure and derived properties of polyfurane (PFu), polypyrrol (PPy), and polythiophene (PTh). Two spatial arrangements are considered: trans chain (tc-PFu, tc-PPy, tc-PTh) and cis α-helical (α-PFu, α-PPy, α-PTh). Even at the small sizes considered here, helical conformations appear to be stable. Band gaps of pure, undoped oligomers fall into the semiconductor range. Density of states (DOS) analysis suggest dense valence and conduction bands. Bond length alternation analysis predicts almost complete delocalization of the π clouds in all spatial arrangements. Doping with electron donors or electron-withdrawing impurities reduces all band gaps close to the metallic regime in addition to increasing the DOS for the valence and conduction bands.
Fowler, P. W.; Peebles, S. A.; Legon, A. C.; Sadlej, A. J.
1996-07-01
The generalised polarisabilities describing the response to an applied field of the electric field gradients at the nuclei of BrCl are calculated ab initio using the correlated CCSD(T) method with relativistic corrections estimated by the Douglas-Kroll 'no-pair' model. The magnitudes of 86.9 and 42.3 α0-1 for the electric field derivatives of the gradients at Br and Cl include substantial and opposing correlation and relativistic corrections amounting to -12% and -16% of the respective non-relativistic self-consistent-field values. Relevance of the calculations to the Townes-Dailey model of the measured nuclear quadrupole coupling constants of complexes B ⋯ BrCl of BrCl with a base B is discussed.
Structural and Spacial Characters of Neutron Star in Relativistic σ-ω Model
WEN De-Hua; HU Jian-Xun; LIU Liang-Gang
2006-01-01
The analytical and numerical solutions of structure and curvature of two kinds of static spherically symmetric neutron stars are calculated. The results show that Ricci tensor and curvature scalar cannot denote the curly character of the space directly, however, to static spherically symmetric stars, these two quantities can present the relative curly degree of the space and the matter distribution to a certain extent.
Quantum resonances in reflection of relativistic electrons and positrons
Eykhorn, Yu.L.; Korotchenko, K.B. [National Research Tomsk Polytechnic University, 30, Lenin Avenue, Tomsk 634050 (Russian Federation); Pivovarov, Yu.L. [National Research Tomsk Polytechnic University, 30, Lenin Avenue, Tomsk 634050 (Russian Federation); Tomsk State University, 36, Lenin Avenue, Tomsk 634050 (Russian Federation); Takabayashi, Y. [SAGA Light Source, 8-7 Yayoigaoka, Tosu, Saga 841-0005 (Japan)
2015-07-15
Calculations based on the use of realistic potential of the system of crystallographic planes confirm earlier results on existence of resonances in reflection of relativistic electrons and positrons by the crystal surface, if the crystallographic planes are parallel to the surface.The physical reason of predicted phenomena, similar to the band structure of transverse energy levels, is connected with the Bloch form of the wave functions of electrons (positrons) near the crystallographic planes, which appears both in the case of planar channeling of relativistic electrons (positrons) and in reflection by a crystal surface. Calculations show that positions of maxima in reflection of relativistic electrons and positrons by crystal surface specifically depend on the angle of incidence with respect to the crystal surface and relativistic factor of electrons/positrons. These maxima form the Darwin tables similar to that in ultra-cold neutron diffraction.
Relativistic quantum mechanics; Mecanique quantique relativiste
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.
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
Leardini, Fabrice
2013-01-01
This manuscript presents a problem on special relativity theory (SRT) which embodies an apparent paradox relying on the concept of simultaneity. The problem is represented in the framework of Greek epic poetry and structured in a didactic way. Owing to the characteristic properties of Lorenz transformations, three events which are simultaneous in a given inertial reference system, occur at different times in the other two reference frames. In contrast to the famous twin paradox, in the present case there are three, not two, different inertial observers. This feature provides a better framework to expose some of the main characteristics of SRT, in particular, the concept of velocity and the relativistic rule of addition of velocities.
Islam, M. Fhokrul; Bohr, Henrik; Malik, F. B.
2008-01-01
Beyond the second row of elements in the Mendeleev periodic table, the consideration of the relativistic effect is important in determining proper configurations of atoms and ions, in many cases. Many important quantities of interest in determining physical and chemical properties of matter...
Relativistic Harmonic Oscillators and Hadronic Structures in the Quantum-Mechanics Curriculum
Kim, Y. S.; Noz, Marilyn E.
1978-01-01
A relativistic harmonic-oscillator formalism which is mathematically simple as the nonrelativistic harmonic oscillator is given. In view of its effectiveness in describing Lorentz-deformed hadrons, the inclusion of this formalism in a first-year graduate course will make the results of high-energy experiments more understandable. (BB)
Semi empirical formula to calculate MSP of relativistic electrons in the range of 940 keV–1020 keV
S. Ramesh Babu
2016-01-01
Full Text Available A semi empirical formula has been obtained to calculate the Mass stopping power (MSP of relativistic electrons in the energy range of 950 keV–1050 keV, for any material of atomic number or Zeff ranging from 10–82. The MSP of 942 keV and 1016 keV internal conversion electrons of Bi207 are obtained by allowing them to pass through the targets of atomic numbers 13, 29, 47, 50, 79 and 82. The energies of the incident and transmitted electrons are measured using a Si(Li detector coupled to 8 K multi channel analyzer and the MSP has been determined from the measured incident and transmitted energies. The resultant variation of MSP with the atomic number of the material is plotted and best fitted to a first order exponential equation. The results predicted by this semi empirical formula are compared with the NIST-ESTAR database & Batra's formula and found to be in good agreement. Application of this formula to calculate the MSP and effective atomic number of any biological sample or compound is discussed.
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).
Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell Applications
Umari, Paolo; Mosconi, Edoardo; de Angelis, Filippo
2014-03-01
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(I1-xClx)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).
Relativistic electronic dressing
Attaourti, Y
2002-01-01
We study the effects of the relativistic electronic dressing in laser-assisted electron-hydrogen atom elastic collisions. We begin by considering the case when no radiation is present. This is necessary in order to check the consistency of our calculations and we then carry out the calculations using the relativistic Dirac-Volkov states. It turns out that a simple formal analogy links the analytical expressions of the differential cross section without laser and the differential cross section in presence of a laser field.
Magnetic Field and Force Calculations for ATLAS Asymmetrical Structure
Nessi, Marzio
2001-01-01
Magnetic field distortion in the assymetrical ATLAS structure are calculated. Magnetic forces in the system are estimated. 3D magnetic field simulation by the Opera3D code for symmetrical and asymmetrical systems is used.
Buchert, Thomas; Wiegand, Alexander
2013-01-01
Kinematical and dynamical properties of a generic inhomogeneous cosmological model, spatially averaged with respect to free-falling (generalized fundamental) observers, are investigated for the matter model `irrotational dust'. Paraphrasing a previous Newtonian investigation, we present a relativistic generalization of a backreaction model based on volume-averaging the `Relativistic Zel'dovich Approximation'. In this model we investigate the effect of `kinematical backreaction' on the evolution of cosmological parameters as they are defined in an averaged inhomogenous cosmology, and we show that the backreaction model interpolates between orthogonal symmetry properties by covering subcases of the plane-symmetric solution, the Lemaitre-Tolman-Bondi solution and the Szekeres solution. We so obtain a powerful model that lays the foundations for quantitatively addressing curvature inhomogeneities as they would be interpreted as `Dark Energy' or `Dark Matter' in a quasi-Newtonian cosmology. The present model, havi...
Safronova, U I; Safronova, A S; Beiersdorfer, P
2007-10-08
Transition rates and line strengths are calculated for electric-multipole (E2 and E3) and magnetic-multipole (M1, M2, and M3) transitions between 3s{sup 2}3p{sup 6}3d{sup 10}, 3s{sup 2}3p{sup 6}3d{sup 9}4l, 3s{sup 2}3p{sup 5}3d{sup 10}4l, and 3s3p{sup 6}3d{sup 10}4l states (with 4l = 4s, 4p, 4d, and 4f) in Ni-like ions with the nuclear charges ranging from Z = 34 to 100. Relativistic many-body perturbation theory (RMBPT), including the Breit interaction, is used to evaluate retarded multipole matrix elements. Transition energies used in the calculation of line strengths and transition rates are from second-order RMBPT. Lifetimes of the 3s{sup 2}3p{sup 6}3d{sup 9}4s levels are given for Z = 34-100. Taking into account that calculations were performed in a very broad range of Z, most of the data are presented in graphs as Z-dependencies. The full set of data is given only for Ni-like W ion. In addition, we also give complete results for the 3d4s{sup 3}D{sub 2}-3d4s {sup 3}D{sub 1} magnetic-dipole transition, as the transition may be observed in future experiments, which measure both transition energies and radiative rates. These atomic data are important in the modeling of radiation spectra from Ni-like multiply-charged ions generated in electron beam ion trap experiments as well as for laboratory plasma diagnostics including fusion research.
Nazir, R. T.; Bari, M. A.; Bilal, M.; Sardar, S.; Nasim, M. H.; Salahuddin, M.
2017-02-01
We performed R-matrix calculations for photoionization cross sections of the two ground state configuration 3s23p5 (^2P^o3/2,1/2) levels and 12 excited states of Ni XII using relativistic Dirac Atomic R-matrix Codes (DARC) across the photon energy range between the ionizations thresholds of the corresponding states and well above the thresholds of the last level of the Ni XIII target ion. Generally, a good agreement is obtained between our results and the earlier theoretical photoionization cross sections. Moreover, we have used two independent fully relativistic GRASP and FAC codes to calculate fine-structure energy levels, wavelengths, oscillator strengths, transitions rates among the lowest 48 levels belonging to the configuration (3s23p4, 3s3p5, 3p6, 3s23p33d) in Ni XIII. Additionally, radiative lifetimes of all the excited states of Ni XIII are presented. Our results of the atomic structure of Ni XIII show good agreement with other theoretical and experimental results available in the literature. A good agreement is found between our calculated lifetimes and the experimental ones. Our present results are useful for plasma diagnostic of fusion and astrophysical plasmas.
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.
LI XIANG-DONG; TAN MING-LIANG; YI YOU-GEN; ZHANG ZHI-HONG; ZHU ZHENG-HE; ZHANG ZHI-HONG
2000-01-01
We provide systematic calculations about the energy levels, Einstein coefficients and oscillator strengths for electricquadrupole (E2) and magnetic quadrupole (M2) transitions between n=3 and n=2 of Ne-like systems by using the fullyrelativistic multi-configuration Dirac-Fock method. The oscillator strengths of the E2 transitions under Coulomb andBabshkin gauges are compared with each other and show the differences from 1.2 to 12 percent. We also found that theM2 line (0.37429 nm) with the biggest oscillator strengths in Ne-like Ag37+ mixes with the line (2p5 3/23s1/23d5/2)3/2 →gs(0.37427 nm) emitted by the Na-like Ag36+.
Bouazza, Safa; Palmeri, Patrick; Quinet, Pascal
2017-09-01
We present a semi-empirical determination of Mo II radiative parameters in a wide wavelength range 1716-8789 Å. Our fitting procedure to experimental oscillator strengths available in the literature permits us to provide reliable values for a large number of Mo II lines, predicting previously unmeasured oscillator strengths of lines involving 4d45p and 4d35s5p odd-parity configurations. The extracted transition radial integral values are compared with ab-initio calculations: on average they are 0.88 times the values obtained with the basic pseudo-relativistic Hartree Fock method and they agree well when core polarization effects are included. When making a survey of our present and previous studies and including also those given in the literature we observe as general trends a decreasing of transition radial integral values with filling nd shells of the same principal quantum numbers for ndk(n + 1)s → ndk(n + 1)p transitions.
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.
A series method applied to engineering calculations in structural dynamics
Reyes Márquez, Auxiliadora; Reyes Perales, José Antonio; Cortés Molina, Mónica; García Alonso, Fernando Luis
2014-01-01
This paper shows an application of the Φ-functions series method to calculate the response of structures in face of an earthquake, modelled by a 2DOF. The Φ-functions series method is an adaptation of the ideas of Scheifele to integrate forced and damped oscillators. This algorithm presents the advantage of integrating precisely the perturbed problem with only two Φ-functions. Method coefficients are calculated by simple algebraic recurrences in which the perturbation function is involved. Re...
Basis functions for electronic structure calculations on spheres
Gill, Peter M W; Agboola, Davids
2014-01-01
We introduce a new basis function (the spherical gaussian) for electronic structure calculations on spheres of any dimension $D$. We find \\alert{general} expressions for the one- and two-electron integrals and propose an efficient computational algorithm incorporating the Cauchy-Schwarz bound. Using numerical calculations for the $D = 2$ case, we show that spherical gaussians are more efficient than spherical harmonics when the electrons are strongly localized.
Exotic Non-relativistic String
Casalbuoni, Roberto; Longhi, Giorgio
2007-01-01
We construct a classical non-relativistic string model in 3+1 dimensions. The model contains a spurion tensor field that is responsible for the non-commutative structure of the model. Under double dimensional reduction the model reduces to the exotic non-relativistic particle in 2+1 dimensions.
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.
Real-time feedback from iterative electronic structure calculations
Vaucher, Alain C; Reiher, Markus
2015-01-01
Real-time feedback from iterative electronic structure calculations requires to mediate between the inherently unpredictable execution times of the iterative algorithm employed and the necessity to provide data in fixed and short time intervals for real-time rendering. We introduce the concept of a mediator as a component able to deal with infrequent and unpredictable reference data to generate reliable feedback. In the context of real-time quantum chemistry, the mediator takes the form of a surrogate potential that has the same local shape as the first-principles potential and can be evaluated efficiently to deliver atomic forces as real-time feedback. The surrogate potential is updated continuously by electronic structure calculations and guarantees to provide a reliable response to the operator for any molecular structure. To demonstrate the application of iterative electronic structure methods in real-time reactivity exploration, we implement self-consistent semi-empirical methods as the data source and a...
Calculation of surface acoustic waves in a multilayered piezoelectric structure
Zhang Zuwei; Wen Zhiyu; Hu Jing
2013-01-01
The propagation properties of the surface acoustic waves (SAWs) in a ZnO-SiO2-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-SiO2-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-SiO2-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.
Calculation of IR-spectra of structural fragments of lignins
Derkacheva, O. Yu.; Ishankhodzhaeva, M. M.
2016-12-01
To study structure of softwood lignins the experimental and theoretical IR-spectra in middle IR-diapason were analyzed. To interpret these data the quantum chemical calculations of IR-spectra of general dimmer fragments of softwood lignins by method of density functional theory (DFT/B3LYP) with 6-31G(d,p) as basis set were carried out. These calculations showed that frequencies of normal vibrations of fragment with β-alkyl-aryl linkage are close to the experimental values of the IR absorption bands of lignin, and infrared spectrum of this structure is similar to the experimental spectrum of lignin. The calculations with accounting for the solvent showed a strong increase in the intensity of the majority of the bands and the solvent effect on the frequencies of vibrations.
STOCKS AS STRUCTURAL COMPONENTS OF ENTERPRISES CALCULATING CAPITAL IN UKRAINE
Oleksandr NYKYFORAK
2014-07-01
Full Text Available This article explains the purpose of inventory from a scientific point of view. A structural analysis of working capital of enterprises in Ukraine has been carried out and the role and place of inventories has been defined. Reversibility of inventory has been calculated. A discount rate of working capital of Ukrainian entities has been defined.
Structural and electronic properties of perylene from first principles calculations.
Fedorov, I A; Zhuravlev, Y N; Berveno, V P
2013-03-07
The electronic structure of crystalline perylene has been investigated within the framework of density functional theory including van der Waals interactions. The computations of the lattice parameters and cohesive energy have good agreement with experimental values. We have also calculated the binding distance and energy of perylene dimers, using different schemes, which include van der Waals interactions.
Structural uncertainty in air mass factor calculation for NO
Lorente Delgado, Alba; Folkert Boersma, K.; Yu, Huan; Dörner, Steffen; Hilboll, Andreas; Richter, Andreas; Liu, Mengyao; Lamsal, Lok N.; Barkley, Michael; Smedt, De Isabelle; Roozendael, Van Michel; Wang, Yang; Wagner, Thomas; Beirle, Steffen; Lin, Jin Tai; Krotkov, Nickolay; Stammes, Piet; Wang, Ping; Eskes, Henk J.; Krol, Maarten
2017-01-01
Air mass factor (AMF) calculation is the largest source of uncertainty in NO2 and HCHO satellite retrievals in situations with enhanced trace gas concentrations in the lower troposphere. Structural uncertainty arises when different retrieval methodologies are applied within the scientific community
Three real-space discretization techniques in electronic structure calculations
Torsti, T; Eirola, T; Enkovaara, J; Hakala, T; Havu, P; Havu, [No Value; Hoynalanmaa, T; Ignatius, J; Lyly, M; Makkonen, [No Value; Rantala, TT; Ruokolainen, J; Ruotsalainen, K; Rasanen, E; Saarikoski, H; Puska, MJ
2006-01-01
A characteristic feature of the state-of-the-art of real-space methods in electronic structure calculations is the diversity of the techniques used in the discretization of the relevant partial differential equations. In this context, the main approaches include finite-difference methods, various ty
Gabriel, G. J.
1980-01-01
A new theorem on a class of four-dimensional skew-symmetric tensors is demonstrated. Coupled with the relativistic covariant form of Maxwell's equations, this theorem consolidates the classifications of guided waves by combining the three types - TE, TM, TEM - under a uniform condition applied to the generating four-potential which is Lorentz invariant. Each type corresponds to a potential of which a pair of the four components vanishes in a particular frame. Through appropriate normalization conditions, the resulting time-domain equations for the field amplitudes are readily reduced to modified telegraphist equations, which in turn lead to distributed network representations for each of the three types. The ambiguity of distributed network formalisms in general is elucidated and the concept of network parameter densities such as traditionally employed in TEM transmission line theory is questioned.
Chiral nucleon-nucleon forces in nuclear structure calculations
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.
Chiral nucleon-nucleon forces in nuclear structure calculations
Coraggio, L; Holt, J W; Itaco, N; Machleidt, R; Marcucci, L E; Sammarruca, F
2016-01-01
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.
Harko, T.; Mak, M. K.
2016-09-01
Obtaining exact solutions of the spherically symmetric general relativistic gravitational field equations describing the interior structure of an isotropic fluid sphere is a long standing problem in theoretical and mathematical physics. The usual approach to this problem consists mainly in the numerical investigation of the Tolman-Oppenheimer-Volkoff and of the mass continuity equations, which describes the hydrostatic stability of the dense stars. In the present paper we introduce an alternative approach for the study of the relativistic fluid sphere, based on the relativistic mass equation, obtained by eliminating the energy density in the Tolman-Oppenheimer-Volkoff equation. Despite its apparent complexity, the relativistic mass equation can be solved exactly by using a power series representation for the mass, and the Cauchy convolution for infinite power series. We obtain exact series solutions for general relativistic dense astrophysical objects described by the linear barotropic and the polytropic equations of state, respectively. For the polytropic case we obtain the exact power series solution corresponding to arbitrary values of the polytropic index n. The explicit form of the solution is presented for the polytropic index n=1, and for the indexes n=1/2 and n=1/5, respectively. The case of n=3 is also considered. In each case the exact power series solution is compared with the exact numerical solutions, which are reproduced by the power series solutions truncated to seven terms only. The power series representations of the geometric and physical properties of the linear barotropic and polytropic stars are also obtained.
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...
Effects of NMR spectral resolution on protein structure calculation.
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.
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.
Electronic structure calculations of ESR parameters of melanin units.
Batagin-Neto, Augusto; Bronze-Uhle, Erika Soares; Graeff, Carlos Frederico de Oliveira
2015-03-21
Melanins represent an important class of natural pigments present in plants and animals that are currently considered to be promising materials for applications in optic and electronic devices. Despite their interesting properties, some of the basic features of melanins are not satisfactorily understood, including the origin of their intrinsic paramagnetism. A number of experiments have been performed to investigate the electron spin resonance (ESR) response of melanin derivatives, but until now, there has been no consensus regarding the real structure of the paramagnetic centers involved. In this work, we have employed electronic structure calculations to evaluate the ESR parameters of distinct melanin monomers and dimers in order to identify the possible structures associated with unpaired spins in this biopolymer. The g-factors and hyperfine constants of the cationic, anionic and radicalar structures were investigated. The results confirm the existence of at least two distinct paramagnetic centers in melanin structure, identifying the chemical species associated with them and their roles in electrical conductivity.
Heat Transfer Principles in Thermal Calculation of Structures in Fire.
Zhang, Chao; Usmani, Asif
2015-11-01
Structural fire engineering (SFE) is a relatively new interdisciplinary subject, which requires a comprehensive knowledge of heat transfer, fire dynamics and structural analysis. It is predominantly the community of structural engineers who currently carry out most of the structural fire engineering research and design work. The structural engineering curriculum in universities and colleges do not usually include courses in heat transfer and fire dynamics. In some institutions of higher education, there are graduate courses for fire resistant design which focus on the design approaches in codes. As a result, structural engineers who are responsible for structural fire safety and are competent to do their jobs by following the rules specified in prescriptive codes may find it difficult to move toward performance-based fire safety design which requires a deep understanding of both fire and heat. Fire safety engineers, on the other hand, are usually focused on fire development and smoke control, and may not be familiar with the heat transfer principles used in structural fire analysis, or structural failure analysis. This paper discusses the fundamental heat transfer principles in thermal calculation of structures in fire, which might serve as an educational guide for students, engineers and researchers. Insights on problems which are commonly ignored in performance based fire safety design are also presented.
Strange baryon spectroscopy in the relativistic quark model
Faustov, R N
2015-01-01
Mass spectra of strange baryons are calculated in the framework of the relativistic quark model based on the quasipotential approach. Baryons are treated as the relativistic quark-diquark bound systems. It is assumed that two quarks with equal constituent masses form a diquark. The diquark excitations and its internal structure are consistently taken into account. Calculations are performed up to rather high orbital and radial excitations of strange baryons. On this basis the Regge trajectories are constructed. The obtained results are compared with available experimental data and previous predictions. It is found that all masses of the 4- and 3-star, as well as most of the 2- and 1-star states of strange baryons with established quantum numbers are well reproduced. The developed relativistic quark-diquark model predicts less excited states than three-quark models of strange baryons.
Strange baryon spectroscopy in the relativistic quark model
Faustov, R. N.; Galkin, V. O.
2015-09-01
Mass spectra of strange baryons are calculated in the framework of the relativistic quark model based on the quasipotential approach. Baryons are treated as relativistic quark-diquark bound systems. It is assumed that two quarks with equal constituent masses form a diquark. The diquark excitations and its internal structure are consistently taken into account. Calculations are performed up to rather high orbital and radial excitations of strange baryons. On this basis the Regge trajectories are constructed. The obtained results are compared with available experimental data and previous predictions. It is found that all masses of the 4- and 3-star states of strange baryons with established quantum numbers, as well as most of the 2- and 1-star states, are well reproduced. The developed relativistic quark-diquark model predicts less excited states than three-quark models of strange baryons.
Calculation of band structure in (101)-biaxially strained Si
无
2009-01-01
The structure model used for calculation was defined according to Vegard’s rule and Hooke’s law. Calculations were performed on the electronic structures of(101)-biaxially strained Si on relaxed Si1-X GeX alloy with Ge fraction ranging from X = 0 to 0.4 in steps of 0.1 by CASTEP approach. It was found that [±100] and [00±1] valleys(-4) splitting from the [0±10] valley(-2) constitute the conduction b0and(CB) edge,that valence band(VB) edge degeneracy is partially lifted and that the electron mass is un-altered under strain while the hole mass decreases in the [100] and [010] directions. In addition,the fitted dependences of CB splitting energy,VB splitting energy and indirect bandgap on X are all linear.
Relativistic elastic differential cross sections for equal mass nuclei
C.M. Werneth
2015-10-01
Full Text Available The effects of relativistic kinematics are studied for nuclear collisions of equal mass nuclei. It is found that the relativistic and non-relativistic elastic scattering amplitudes are nearly indistinguishable, and, hence, the relativistic and non-relativistic differential cross sections become indistinguishable. These results are explained by analyzing the Lippmann–Schwinger equation with the first order optical potential that was employed in the calculation.
Relativistic elastic differential cross sections for equal mass nuclei
Werneth, C.M., E-mail: charles.m.werneth@nasa.gov [NASA Langley Research Center, 2 West Reid Street, Hampton, VA 23681 (United States); Maung, K.M.; Ford, W.P. [The University of Southern Mississippi, 118 College Drive, Box 5046, Hattiesburg, MS 39406 (United States)
2015-10-07
The effects of relativistic kinematics are studied for nuclear collisions of equal mass nuclei. It is found that the relativistic and non-relativistic elastic scattering amplitudes are nearly indistinguishable, and, hence, the relativistic and non-relativistic differential cross sections become indistinguishable. These results are explained by analyzing the Lippmann–Schwinger equation with the first order optical potential that was employed in the calculation.
Haba, Z
2009-02-01
We discuss relativistic diffusion in proper time in the approach of Schay (Ph.D. thesis, Princeton University, Princeton, NJ, 1961) and Dudley [Ark. Mat. 6, 241 (1965)]. We derive (Langevin) stochastic differential equations in various coordinates. We show that in some coordinates the stochastic differential equations become linear. We obtain momentum probability distribution in an explicit form. We discuss a relativistic particle diffusing in an external electromagnetic field. We solve the Langevin equations in the case of parallel electric and magnetic fields. We derive a kinetic equation for the evolution of the probability distribution. We discuss drag terms leading to an equilibrium distribution. The relativistic analog of the Ornstein-Uhlenbeck process is not unique. We show that if the drag comes from a diffusion approximation to the master equation then its form is strongly restricted. The drag leading to the Tsallis equilibrium distribution satisfies this restriction whereas the one of the Jüttner distribution does not. We show that any function of the relativistic energy can be the equilibrium distribution for a particle in a static electric field. A preliminary study of the time evolution with friction is presented. It is shown that the problem is equivalent to quantum mechanics of a particle moving on a hyperboloid with a potential determined by the drag. A relation to diffusions appearing in heavy ion collisions is briefly discussed.
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.
Inverse boundary element calculations based on structural modes
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 solve...... for the unknown normal velocities of the structure at the relatively large number of nodes in the numerical model. Efficiently the regularization technique smoothes the solution spatially, since a fast spatial variation is associated with high index singular values, which is filtered out or damped...... in the regularization. Hence, the effective number of degrees of freedom in the model is often much lower than the number of nodes in the model. The present paper deals with an alternative formulation possible for the subset of radiation problems in which a (structural) modal expansion is known for the structure...
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)
Ab initio calculations of yttrium nitride: structural and electronic properties
Zerroug, S.; Ali Sahraoui, F. [Universite Ferhat Abbas, Laboratoire d' Optoelectronique et Composants, Departement de Physique, Setif (Algeria); Bouarissa, N. [King Khalid University, Department of Physics, Faculty of Science, P.O. Box 9004, Abha (Saudi Arabia)
2009-11-15
Using first principles total energy calculations within the full-potential linearized augmented plane wave method, we have studied the structural and electronic properties of yttrium nitride (YN) in the three phases, namely wurtzite, caesium chloride and rocksalt structures. The calculations are performed at zero and under hydrostatic pressure. In agreement with previous findings, it is found that the favored phase for YN is the rocksalt-like structure. We predict that at zero pressure YN in the rocksalt structure is a semiconductor with an indirect bandgap of 0.8 eV. A phase transition from a rocksalt to a caesium chloride structure is found to occur at {proportional_to}134 GPa. Besides, a transition from an indirect ({gamma}-X) bandgap semiconductor to a direct (X-X) one is predicted at pressure of {proportional_to}84 GPa. For the electron effective mass of rocksalt YN, these are the first results, to our knowledge. The information derived from the present study may be useful for the use of YN as an active layer in electronic devices such as diodes and transistors. (orig.)
Calculation of hypersonic shock structure using flux-split algorithms
Eppard, W. M.; Grossman, B.
1991-01-01
There exists an altitude regime in the atmosphere that is within the continuum domain, but wherein the conventional Navier-Stokes equations cease to be accurate. The altitude limits for this so called continuum transition regime depend on vehicle size and speed. Within this regime the thickness of the bow shock wave is no longer negligible when compared to the shock stand-off distance and the peak radiation intensity occurs within the shock wave structure itself. For this reason it is no longer valid to treat the shock wave as a discontinuous jump and it becomes necessary to compute through the shock wave itself. To accurately calculate hypersonic flowfields, the governing equations must be capable of yielding realistic profiles of flow variables throughout the structure of a hypersonic shock wave. The conventional form of the Navier-Stokes equations is restricted to flows with only small departures from translational equilibrium; it is for this reason they do not provide the capability to accurately predict hypersonic shock structure. Calculations in the continuum transition regime, therefore, require the use of governing equations other than Navier-Stokes. Several alternatives to Navier-Stokes are discussed; first for the case of a monatomic gas and then for the case of a diatomic gas where rotational energy must be included. Results are presented for normal shock calculations with argon and nitrogen.
Magnetic Dissipation in Relativistic Jets
Yosuke Mizuno
2016-10-01
Full Text Available The most promising mechanisms for producing and accelerating relativistic jets, and maintaining collimated structure of relativistic jets involve magnetohydrodynamical (MHD processes. We have investigated the magnetic dissipation mechanism in relativistic jets via relativistic MHD simulations. We found that the relativistic jets involving a helical magnetic field are unstable for the current-driven kink instability, which leads to helically distorted structure in relativistic jets. We identified the regions of high current density in filamentary current sheets, indicative of magnetic reconnection, which are associated to the kink unstable regions and correlated to the converted regions of magnetic to kinetic energies of the jets. We also found that an over-pressured relativistic jet leads to the generation of a series of stationary recollimation shocks and rarefaction structures by the nonlinear interaction of shocks and rarefaction waves. The differences in the recollimation shock structure due to the difference of the magnetic field topologies and strengths may be observable through mm-VLBI observations and space-VLBI mission.
Relativistic effects in atom gravimeters
Tan, Yu-Jie; Shao, Cheng-Gang; Hu, Zhong-Kun
2017-01-01
Atom interferometry is currently developing rapidly, which is now reaching sufficient precision to motivate laboratory tests of general relativity. Thus, it is extremely significant to develop a general relativistic model for atom interferometers. In this paper, we mainly present an analytical derivation process and first give a complete vectorial expression for the relativistic interferometric phase shift in an atom interferometer. The dynamics of the interferometer are studied, where both the atoms and the light are treated relativistically. Then, an appropriate coordinate transformation for the light is performed crucially to simplify the calculation. In addition, the Bordé A B C D matrix combined with quantum mechanics and the "perturbation" approach are applied to make a methodical calculation for the total phase shift. Finally, we derive the relativistic phase shift kept up to a sensitivity of the acceleration ˜1 0-14 m/s 2 for a 10 -m -long atom interferometer.
Exact two-component relativistic energy band theory and application
Zhao, Rundong; Zhang, Yong; Xiao, Yunlong; Liu, Wenjian, E-mail: liuwj@pku.edu.cn [Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, and Center for Computational Science and Engineering, Peking University, Beijing 100871 (China)
2016-01-28
An exact two-component (X2C) relativistic density functional theory in terms of atom-centered basis functions is proposed for relativistic calculations of band structures and structural properties of periodic systems containing heavy elements. Due to finite radial extensions of the local basis functions, the periodic calculation is very much the same as a molecular calculation, except only for an Ewald summation for the Coulomb potential of fluctuating periodic monopoles. For comparison, the nonrelativistic and spin-free X2C counterparts are also implemented in parallel. As a first and pilot application, the band gaps, lattice constants, cohesive energies, and bulk moduli of AgX (X = Cl, Br, I) are calculated to compare with other theoretical results.
Exact two-component relativistic energy band theory and application.
Zhao, Rundong; Zhang, Yong; Xiao, Yunlong; Liu, Wenjian
2016-01-28
An exact two-component (X2C) relativistic density functional theory in terms of atom-centered basis functions is proposed for relativistic calculations of band structures and structural properties of periodic systems containing heavy elements. Due to finite radial extensions of the local basis functions, the periodic calculation is very much the same as a molecular calculation, except only for an Ewald summation for the Coulomb potential of fluctuating periodic monopoles. For comparison, the nonrelativistic and spin-free X2C counterparts are also implemented in parallel. As a first and pilot application, the band gaps, lattice constants, cohesive energies, and bulk moduli of AgX (X = Cl, Br, I) are calculated to compare with other theoretical results.
Real-time feedback from iterative electronic structure calculations.
Vaucher, Alain C; Haag, Moritz P; Reiher, Markus
2016-04-05
Real-time feedback from iterative electronic structure calculations requires to mediate between the inherently unpredictable execution times of the iterative algorithm used and the necessity to provide data in fixed and short time intervals for real-time rendering. We introduce the concept of a mediator as a component able to deal with infrequent and unpredictable reference data to generate reliable feedback. In the context of real-time quantum chemistry, the mediator takes the form of a surrogate potential that has the same local shape as the first-principles potential and can be evaluated efficiently to deliver atomic forces as real-time feedback. The surrogate potential is updated continuously by electronic structure calculations and guarantees to provide a reliable response to the operator for any molecular structure. To demonstrate the application of iterative electronic structure methods in real-time reactivity exploration, we implement self-consistent semiempirical methods as the data source and apply the surrogate-potential mediator to deliver reliable real-time feedback.
The calculation of satellite line structures in highly stripped plasmas
Abdallah, J. Jr.; Kilcrease, D.P. [Los Alamos National Lab., NM (United States); Faenov, A.Ya.; Pikuz, T.A. [Multicharged Ion Spectra Data Center, Moscow (Russian Federation)
1998-11-01
This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). Recently developed high-resolution x-ray spectrographs have made it possible to measure satellite structures from various plasma sources with great detail. These lines are weak optically thin lines caused by the decay of dielectronic states and generally accompany the resonance lines of H-like and He-like ions. The Los Alamos atomic physics and kinetics codes provide a unique capability for calculating the position and intensities of such lines. These programs have been used to interpret such highly resolved spectral measurements from pulsed power devices and laser produced plasmas. Some of these experiments were performed at the LANL Bright Source and Trident laser facilities. The satellite structures are compared with calculations to diagnose temperatures and densities. The effect of non-thermal electron distributions of electrons on calculated spectra was also considered. Collaborations with Russian scientists have added tremendous value to this research die to their vast experience in x-ray spectroscopy.
Electronic-structure calculations of large cadmium chalcogenide nanoparticles
Frenzel, Johannes [Lehrstuhl fuer Theoretische Chemie, Ruhr-Universitaet Bochum (Germany); Joswig, Jan-Ole [Physikalische Chemie, Technische Universitaet Dresden (Germany)
2012-02-15
In this paper, we will review our studies of large cadmium chalcogenide nanoparticles and present some new results on cadmium telluride systems. All calculations have been performed using density-functional based methods. The studies deal with the structural properties of saturated and unsaturated nanoparticles where the surfactants generally are hydrogen atoms or thiol groups. We have focused on the investigation of the density of states, the Mulliken charges, the eigenvalue spectra, and the spatial distributions of the frontier orbitals. Optical excitation spectra of pure CdS and CdSe/CdS core-shell systems have been calculated using a linear-response formalism. The reviewed studies are compared to the state of the art of modeling large cadmium chalcogenide particles. Optical excitations in large saturated cadmium chalcogenide nanoparticles with several thousand atoms. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Computational aspects of sensitivity calculations in linear transient structural analysis
Greene, W. H.; Haftka, R. T.
1991-01-01
The calculation of sensitivities of displacements, velocities, accelerations, and stresses in linear, structural, and transient response problems is studied. Several existing sensitivity calculation methods and two new methods are compared for three example problems. Approximation vectors such as vibration mode shapes are used to reduce the dimensionality of the finite model. To be computationally practical in large-order problems, the overall finite difference methods must use the approximation vectors from the original design in the analyses of the perturbed models. This was found to result in poor convergence of stress sensitivities in several cases. Two semianalytical techniques are developed to overcome this poor convergence. Both new methods result in very good convergence of the stress sensitivities; the computational cost is much less than would result if the vibration modes were recalculated and then used in an overall finite difference method.
First-Principles Calculation of the Structure of Mercury
Mehl, M J
1995-01-01
Mercury has perhaps the strangest behavior of any of the metals. Although the other metals in column IIB have an $hcp$ ground state, mercury's ground state is the body centered tetragonal $\\beta$Hg phase. The most common phase of mercury is the rhombohedral $\\alpha$Hg phase, which is stable from 79K to the melting point and meta-stable below 79K. Another rhombohedral phase, calculations are used to study the energetics of the various phases of mercury. Even when partial spin-orbit effects are included, the calculations indicate that the hexagonal close packed structure is the ground state. It is suggested that a better treatment of the spin-orbit interaction might alter this result.
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.
Relativistic effects in Lyman-alpha forest
Iršič, Vid; Viel, Matteo
2015-01-01
We present the calculation of the Lyman-alpha (Lyman-$\\alpha$) transmitted flux fluctuations with full relativistic corrections to the first order. Even though several studies exist on relativistic effects in galaxy clustering, this is the first study to extend the formalism to a different tracer of underlying matter at unique redshift range ($z = 2 - 5$). Furthermore, we show a comprehensive application of our calculations to the Quasar- Lyman-$\\alpha$ cross-correlation function. Our results indicate that the signal of relativistic effects can be as large as 30% at Baryonic Acoustic Oscillation (BAO) scale, which is much larger than anticipated and mainly due to the large differences in density bias factors of our tracers. We construct an observable, the anti-symmetric part of the cross- correlation function, that is dominated by the relativistic signal and offers a new way to measure the relativistic terms at relatively small scales. The analysis shows that relativistic effects are important when considerin...
Electronic structure calculations toward new potentially AChE inhibitors
de Paula, A. A. N.; Martins, J. B. L.; Gargano, R.; dos Santos, M. L.; Romeiro, L. A. S.
2007-10-01
The main purpose of this study was the use of natural non-isoprenoid phenolic lipid of cashew nut shell liquid from Anacardium occidentale as lead material for generating new potentially candidates of acetylcholinesterase inhibitors. Therefore, we studied the electronic structure of 15 molecules derivatives from the cardanol using the following groups: methyl, acetyl, N, N-dimethylcarbamoyl, N, N-dimethylamine, N, N-diethylamine, piperidine, pyrrolidine, and N-benzylamine. The calculations were performed at RHF level using 6-31G, 6-31G(d), 6-31+G(d) and 6-311G(d,p) basis functions. Among the proposed compounds we found that the structures with substitution by acetyl, N, N-dimethylcarbamoyl, N, N-dimethylamine, and pyrrolidine groups were better correlated to rivastigmine indicating possible activity.
Electronic Structure of Silicon Nanowires Matrix from Ab Initio Calculations.
Monastyrskii, Liubomyr S; Boyko, Yaroslav V; Sokolovskii, Bogdan S; Potashnyk, Vasylyna Ya
2016-12-01
An investigation of the model of porous silicon in the form of periodic set of silicon nanowires has been carried out. The electronic energy structure was studied using a first-principle band method-the method of pseudopotentials (ultrasoft potentials in the basis of plane waves) and linearized mode of the method of combined pseudopotentials. Due to the use of hybrid exchange-correlation potentials (B3LYP), the quantitative agreement of the calculated value of band gap in the bulk material with experimental data is achieved. The obtained results show that passivation of dangling bonds with hydrogen atoms leads to substantial transformation of electronic energy structure. At complete passivation of the dangling silicon bonds by hydrogen atoms, the band gap value takes the magnitude which substantially exceeds that for bulk silicon. The incomplete passivation gives rise to opposite effect when the band gap value decreases down the semimetallic range.
Tomaschitz, R
1991-01-01
Keywords: Robertson-Walker cosmology, relativistic chaos, mixing, Bernoulli property, time evolution, quantum fields, quantum chaos, bound states, energy functional, hyperbolic manifold, deformation space, Kleinian group, limit set, Hausdorff dimension, convex hull.
马堃; 褚园; 黄时中
2012-01-01
Taking nuclear movement into consideration, this paper puts forward a relativistic calculation formula for ionization energy of hydrogen-like ions based on relativistic dynamical equations. The ionization energy of 37 types of hydrogen-like ions observed in experiments is calculated with the formula. The experimental results show that the error is much smaller than that based on the Bohr Theory or Quantum- mechanical Theory, and better than the calculations found in the literature.%在考虑了核运动的情况下，给出了以相对论动力学方程为基础的类氢离子电离能的计算公式，对实验上已观测到的37个类氢离子的电离能进行了计算．结果与实验值的误差远小于玻尔理论或量子力学理论的误差，并优于文献中的计算结果。
Efficient Execution of Electronic Structure Calculations on SMP Clusters
Ustemirov, Nurzhan [Iowa State Univ., Ames, IA (United States)
2006-01-01
Applications augmented with adaptive capabilities are becoming common in parallel computing environments. For large-scale scientific applications, dynamic adjustments to a computationally-intensive part may lead to a large pay-off in facilitating efficient execution of the entire application while aiming at avoiding resource contention. Application-specific knowledge, often best revealed during the run-time, is required to initiate and time these adjustments. In particular, General Atomic and Molecular Electronic Structure System (GAMESS) is a program for ab initio quantum chemistry that places significant demands on the high-performance computing platforms. Certain electronic structure calculations are characterized by high consumption of a particular resource, such as CPU, main memory, or disk I/O. This may lead to resource contention among concurrent GAMESS jobs and other programs in the dynamically changing environment. Thus, it is desirable to improve GAMESS calculations by means of dynamic adaptations. In this thesis, we show how an application- or algorithm-specific knowledge may play a significant role in achieving this goal. The choice of implementation is facilitated by a module-driven middleware easily integrated with GAMESS that assesses resource consumption and invokes GAMESS adaptations to the system environment. We show that the throughput of GAMESS jobs may be improved greatly as a result of such adaptations.
Computational aspects of sensitivity calculations in transient structural analysis
Greene, William H.; Haftka, Raphael T.
1988-01-01
A key step in the application of formal automated design techniques to structures under transient loading is the calculation of sensitivities of response quantities to the design parameters. This paper considers structures with general forms of damping acted on by general transient loading and addresses issues of computational errors and computational efficiency. The equations of motion are reduced using the traditional basis of vibration modes and then integrated using a highly accurate, explicit integration technique. A critical point constraint formulation is used to place constraints on the magnitude of each response quantity as a function of time. Three different techniques for calculating sensitivities of the critical point constraints are presented. The first two are based on the straightforward application of the forward and central difference operators, respectively. The third is based on explicit differentiation of the equations of motion. Condition errors, finite difference truncation errors, and modal convergence errors for the three techniques are compared by applying them to a simple five-span-beam problem. Sensitivity results are presented for two different transient loading conditions and for both damped and undamped cases.
Jönsson, P., E-mail: per.jonsson@mah.se [School of Technology, Malmö University, 20506 Malmö (Sweden); Bengtsson, P.; Ekman, J.; Gustafsson, S.; Karlsson, L.B. [School of Technology, Malmö University, 20506 Malmö (Sweden); Gaigalas, G. [Department of Physics, Vilnius Pedagogical University, Studentu 39, LT-08106 Vilnius (Lithuania); Vilnius University, Institute of Theoretical Physics and Astronomy, A. Goštauto 12, LT-01108 Vilnius (Lithuania); Froese Fischer, C. [National Institute of Standards and Technology Gaithersburg, MD 20899-8420 (United States); Kato, D.; Murakami, I.; Sakaue, H.A. [National Institute for Fusion Science, 322-6 Oroshi-cho, Toki 509-5292 (Japan); Hara, H.; Watanabe, T. [National Astronomical Observatory of Japan, Mitaka, Tokyo 181-8588 (Japan); Nakamura, N. [The University of Electro-Communications, Chofu, Tokyo 182-8585 (Japan); Yamamoto, N. [Chubu University, Kasugai, Aichi 487-8501 (Japan)
2014-01-15
Energies, E1, M1, E2, M2 transition rates, oscillator strengths, and lifetimes from relativistic configuration interaction calculations are reported for the states of the 2p{sup 6}, 2p{sup 5}3s, 2p{sup 5}3p, and 2p{sup 5}3d, configurations in all Ne-like ions between Mg III and Kr XXVII. Core–valence and core–core correlation effects are accounted for through single and double excitations to increasing sets of active orbitals. The Breit interaction and leading quantum electrodynamic effects are included as perturbations. The results are compared with experiments and other recent benchmark calculations. In Mg III, Al IV, Si V, P VI, S VII, and Ar IX, for which experimental energies are known to high accuracy, the mean error in the calculated energies is only 0.011%.
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 TM020 mode of reflector to higher-order TM021 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.
Fuerst, Steven V.; /KIPAC, Menlo Park; Mizuno, Yosuke; /USRA, Huntsville; Nishikawa, Ken-Ichi; /USRA, Huntsville /Alabama U., Huntsville; Wu, Kinwah; /Mullard Space Sci.
2007-01-05
We calculate the emission from relativistic flows in black hole systems using a fully general relativistic radiative transfer formulation, with flow structures obtained by general relativistic magneto-hydrodynamic simulations. We consider thermal free-free emission and thermal synchrotron emission. Bright filament-like features protrude (visually) from the accretion disk surface, which are enhancements of synchrotron emission where the magnetic field roughly aligns with the line-of-sight in the co-moving frame. The features move back and forth as the accretion flow evolves, but their visibility and morphology are robust. We propose that variations and drifts of the features produce certain X-ray quasi-periodic oscillations (QPOs) observed in black-hole X-ray binaries.
Gradient type optimization methods for electronic structure calculations
Zhang, Xin; Wen, Zaiwen; Zhou, Aihui
2013-01-01
The density functional theory (DFT) in electronic structure calculations can be formulated as either a nonlinear eigenvalue or direct minimization problem. The most widely used approach for solving the former is the so-called self-consistent field (SCF) iteration. A common observation is that the convergence of SCF is not clear theoretically while approaches with convergence guarantee for solving the latter are often not competitive to SCF numerically. In this paper, we study gradient type methods for solving the direct minimization problem by constructing new iterations along the gradient on the Stiefel manifold. Global convergence (i.e., convergence to a stationary point from any initial solution) as well as local convergence rate follows from the standard theory for optimization on manifold directly. A major computational advantage is that the computation of linear eigenvalue problems is no longer needed. The main costs of our approaches arise from the assembling of the total energy functional and its grad...
Structure and flow calculation of cake layer on microfiltration membranes
Yadong Yu; Zhen Yang; Yuanyuan Duan
2017-01-01
Submerged membrane bioreactors (SMBR) are widely used in wastewater treatment.The permeability of a membrane declines rapidly because of the formation of a cake layer on the membrane surface.In this paper,a multiple staining protocol was conducted to probe the four major foulants in the cake layer formed on a filtration membrane.Fluorescent images of the foulants were obtained using a confocal laser scanning microscope (CLSM).The three dimensional structure of the cake layer was reconstructed,and the internal flow was calculated using computational fluid dynamics (CFD).Simulation results agreed well with the experimental data on the permeability of the cake layer during filtration and showed better accuracy than the calculation by Kozeny-Carman method.β-D-Glucopyranose polysaccharides and proteins are the two main foulants with relatively large volume fractions,while α-D-glucopyranose polysaccharides and nucleic acids have relatively large specific surface areas.The fast growth of β-D-glucopyranose polysaccharides in the volume fraction is mainly responsible for the increase in cake volume fraction and the decrease in permeability.The specific area,or the aggregation/dispersion of foulants,is less important to its permeability compared to its volume fraction.
Adaptations in Electronic Structure Calculations in Heterogeneous Environments
Talamudupula, Sai [Iowa State Univ., Ames, IA (United States)
2011-01-01
Modern quantum chemistry deals with electronic structure calculations of unprecedented complexity and accuracy. They demand full power of high-performance computing and must be in tune with the given architecture for superior e ciency. To make such applications resourceaware, it is desirable to enable their static and dynamic adaptations using some external software (middleware), which may monitor both system availability and application needs, rather than mix science with system-related calls inside the application. The present work investigates scienti c application interlinking with middleware based on the example of the computational chemistry package GAMESS and middleware NICAN. The existing synchronous model is limited by the possible delays due to the middleware processing time under the sustainable runtime system conditions. Proposed asynchronous and hybrid models aim at overcoming this limitation. When linked with NICAN, the fragment molecular orbital (FMO) method is capable of adapting statically and dynamically its fragment scheduling policy based on the computing platform conditions. Signi cant execution time and throughput gains have been obtained due to such static adaptations when the compute nodes have very di erent core counts. Dynamic adaptations are based on the main memory availability at run time. NICAN prompts FMO to postpone scheduling certain fragments, if there is not enough memory for their immediate execution. Hence, FMO may be able to complete the calculations whereas without such adaptations it aborts.
Molecular Structure, Theoretical Calculation and Thermodynamic Properties of Tebuconazole
MA Haixia; SONG Jirong; HUANG Ting; LU Xingqiang; XU Kangzhen; SUN Xiaohong
2009-01-01
Single crystals of 5-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)-pentom-3-ol (tebuconazole) were obtained in toluene. The single-crystal X-ray diffraction studies showed that it crystallized in the monoclinic system, with space group P2(1)/c and crystal parameters of a= 1.1645(1) nm, b= 1.6768(2) nm, c= 1.7478(2) nm,β=92.055(2)°, Dc= 1.199 g/cm3, Z=4 and F(000)= 1312. Density functional theory (DFT) B3LYP was employed to optimize the structure and calculate the frequencies of tebuconazole. The calculated geometrical parameters are close to the corresponding experimental ones. The specific heat capacity of the title compound was determined with continuous Cp mode of a mircocalorimeter. In the determining temperature range from 283 to 353 K, the special heat capacity of the title compound presents good linear relation with temperature. Using the determined relation-ship of Cp with temperature T, thermodynamic functions (enthalpy, entropy and Gibbs free energy) of the title compound between 283 and 353 K, relative to the standard temperature 298.15 K, were derived through thermody-namic relationship.
Relativistic spherical plasma waves
Bulanov, S S; Schroeder, C B; Zhidkov, A G; Esarey, E; Leemans, W P
2011-01-01
Tightly focused laser pulses as they diverge or converge in underdense plasma can generate wake waves, having local structures that are spherical waves. Here we report on theoretical study of relativistic spherical wake waves and their properties, including wave breaking. These waves may be suitable as particle injectors or as flying mirrors that both reflect and focus radiation, enabling unique X-ray sources and nonlinear QED phenomena.
Fu, Feichao; Zhu, Pengfei; Zhao, Lingrong; Jiang, Tao; Lu, Chao; Liu, Shengguang; Shi, Libin; Yan, Lixin; Deng, Haixiao; Feng, Chao; Gu, Qiang; Huang, Dazhang; Liu, Bo; Wang, Dong; Wang, Xingtao; Zhang, Meng; Zhao, Zhentang; Stupakov, Gennady; Xiang, Dao; Zhang, Jie
2015-01-01
High quality electron beams with flat distributions in both energy and current are critical for many accelerator-based scientific facilities such as free-electron lasers and MeV ultrafast electron diffraction and microscopes. In this Letter we report on using corrugated structures to compensate for the beam nonlinear energy chirp imprinted by the curvature of the radio-frequency field, leading to a significant reduction in beam energy spread. By using a pair of corrugated structures with orthogonal orientations, we show that the quadrupole wake fields which otherwise increase beam emittance can be effectively canceled. This work also extends the applications of corrugated structures to the low beam charge (a few pC) and low beam energy (a few MeV) regime and may have a strong impact in many accelerator-based facilities.
Nonlinear structure of the wakefield generated by relativistic intense ion bunch
Koshelev, A. A.; Andreev, N. E.
2016-11-01
The resonant excitation of the nonlinear wakefield by a single proton bunch is investigated with the parameters characteristic of the AWAKE experiment. It is shown that obtained structure of the wakefield at a distance more than twenty periods behind the driver proton bunch can be suitable for the side injection and further acceleration of the witness electron bunch in the wakefield.
Relativistic and non-relativistic geodesic equations
Giambo' , R.; Mangiarotti, L.; Sardanashvily, G. [Camerino Univ., Camerino, MC (Italy). Dipt. di Matematica e Fisica
1999-07-01
It is shown that any dynamic equation on a configuration space of non-relativistic time-dependent mechanics is associated with connections on its tangent bundle. As a consequence, every non-relativistic dynamic equation can be seen as a geodesic equation with respect to a (non-linear) connection on this tangent bundle. Using this fact, the relationships between relativistic and non-relativistic equations of motion is studied.
Physico-mathematical foundations of relativistic cosmology
Soares, Domingos
2013-01-01
I briefly present the foundations of relativistic cosmology, which are, General Relativity Theory and the Cosmological Principle. I discuss some relativistic models, namely, "Einstein static universe" and "Friedmann universes". The classical bibliographic references for the relevant tensorial demonstrations are indicated whenever necessary, although the calculations themselves are not shown.
Relativistic corrections to molecular dynamic dipole polarizabilities
Kirpekar, Sheela; Oddershede, Jens; Jensen, Hans Jørgen Aagaard
1995-01-01
Using response function methods we report calculations of the dynamic isotropic polarizability of SnH4 and PbH4 and of the relativistic corrections to it in the random phase approximation and at the correlated multiconfigurational linear response level of approximation. All relativistic corrections...
QED Based Calculation of the Fine Structure Constant
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.
Hossen, M. R.; Nahar, L.; Mamun, A. A. [Jahangirnagar University,Savar, Dhaka (Bangladesh)
2014-12-15
The properties of time-dependent cylindrical and spherical, modified ion-acoustic (mIA) solitary structures in relativistic degenerate multi-ion plasmas (containing degenerate electron fluids, inertial positively-, as well as negatively-, charged light ions, and positively-charged static heavy ions) have been investigated theoretically. This investigation is valid for both non-relativistic and ultrarelativistic limits. The well-known reductive perturbation method has been used to derive the Korteweg-de Vries (K-dV) and the mK-dV equations for studying the basic features of solitary waves. The fundamental characteristics of mIA solitary waves are found to be significantly modified by the effects of the degenerate pressures of the electron and the ion fluids, their number densities, and the various charge states of heavy ions. The relevance of our results in astrophysical compact objects like white dwarfs and neutron stars, which are of scientific interest, is briefly discussed.
Relativistic gravity gradiometry
Bini, Donato; Mashhoon, Bahram
2016-12-01
In general relativity, relativistic gravity gradiometry involves the measurement of the relativistic tidal matrix, which is theoretically obtained from the projection of the Riemann curvature tensor onto the orthonormal tetrad frame of an observer. The observer's 4-velocity vector defines its local temporal axis and its local spatial frame is defined by a set of three orthonormal nonrotating gyro directions. The general tidal matrix for the timelike geodesics of Kerr spacetime has been calculated by Marck [Proc. R. Soc. A 385, 431 (1983)]. We are interested in the measured components of the curvature tensor along the inclined "circular" geodesic orbit of a test mass about a slowly rotating astronomical object of mass M and angular momentum J . Therefore, we specialize Marck's results to such a "circular" orbit that is tilted with respect to the equatorial plane of the Kerr source. To linear order in J , we recover the gravitomagnetic beating phenomenon [B. Mashhoon and D. S. Theiss, Phys. Rev. Lett. 49, 1542 (1982)], where the beat frequency is the frequency of geodetic precession. The beat effect shows up as a special long-period gravitomagnetic part of the relativistic tidal matrix; moreover, the effect's short-term manifestations are contained in certain post-Newtonian secular terms. The physical interpretation of this effect is briefly discussed.
A Relativistic Model for the Electromagnetic Structure of Baryons from the 3rd Resonance Region
Ramalho, G
2016-01-01
We present some predictions for the $\\gamma^\\ast N \\to N^\\ast$ transition amplitudes, where $N$ is the nucleon, and $N^\\ast$ is a nucleon excitation from the third resonance region. First we estimate the transition amplitudes associated with the second radial excitation of the nucleon, interpreted as the $N(1710)$ state, using the covariant spectator quark model. After that, we combine some results from the covariant spectator quark model with the framework of the single quark transition model, to make predictions for the $\\gamma^\\ast N \\to N^\\ast$ transition amplitudes, where $N^\\ast$ is a member of the $SU(6)$-multiplet $[70,1^-]$. The results for the $\\gamma^\\ast N \\to N(1520)$ and $\\gamma^\\ast N \\to N(1535)$ transition amplitudes are used as input to the calculation of the amplitudes $A_{1/2}$, $A_{3/2}$, associated with the $\\gamma^\\ast N \\to N(1650)$, $\\gamma^\\ast N \\to N(1700)$, $\\gamma^\\ast N \\to \\Delta(1620)$, and $\\gamma^\\ast N \\to \\Delta(1700)$ transitions. Our estimates are compared with the avail...
NUMERICAL CALCULATIONS IN GEOMECHANICS APPLICABLE TO LINEAR STRUCTURES
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
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.
Analysing the transverse structure of the relativistic jets of active galactic nuclei
Murphy, E.; Cawthorne, T. V.; Gabuzda, D. C.
2013-04-01
This paper describes a method of fitting total intensity and polarization profiles in very long baseline interferometry (VLBI) images of astrophysical jets to profiles predicted by a theoretical model. As an example, the method is used to fit profiles of the jet in the active galactic nucleus (AGN) Mrk 501 with profiles predicted by a model in which a cylindrical jet of synchrotron plasma is threaded by a magnetic field with helical and disordered components. This fitting yields model Stokes Q profiles that agree with the observed profiles to within the 1-2σ uncertainties; the I model and observed profiles are overall not in such good agreement, with the model I profiles being generally more symmetrical than the observed profiles. Consistent fitting results are obtained for profiles derived from 6-cm VLBI images at two distances from the core, and also for profiles obtained for different wavelengths at a single location in the VLBI jet. The most striking success of the model is its ability to reproduce the spine-sheath polarization structure observed across the jet. Using the derived viewing angle in the jet rest frame, δ' ≃ 83°, together with a superluminal speed reported in the literature, βapp = 3.3, yields a solution for the viewing angle and velocity of the jet in the observer's frame, δ ≃ 15° and β ≃ 0.96. Although these results for Mrk 501 must be considered tentative, the combined analysis of polarization profiles and apparent component speeds holds promise as a means of further elucidating the magnetic field structures and other parameters of parsec-scale AGN jets.
Synthesis, Crystal Structural Investigations, and DFT Calculations of Novel Thiosemicarbazones
Brian J. Anderson
2016-02-01
Full Text Available The crystal and molecular structures of three new thiosemicarbazones, 2-[1-(2-hydroxy-5-methoxyphenylethylidene]-N-methyl-hydrazinecarbothioamide monohydrate (1, 2-[1-(2-hydroxy-5-methoxyphenylethylidene]-N-ethyl-hydrazinecarbothioamide (2 and 2-[1-(2-hydroxy-4-methoxyphenylethylidene]-N-ethyl-hydrazinecarbothioamide acetonitrile solvate (3, are reported and confirmed by single crystal X-ray diffraction, NMR and UV-vis spectroscopic data. Compound (1, C11H15N3O2S·H2O, crystallizes in the monoclinic with space group P21/c, with cell parameters a = 8.2304(3 Å, b = 16.2787(6 Å, c = 9.9708(4 Å, and β = 103.355(4°. Compound (2, C12H17N3O2S, crystallizes in the C2/c space group with cell parameters a = 23.3083(6 Å, b = 8.2956(2 Å, c = 13.5312(3 Å, β = 91.077(2°. Compound (3, C11H15N3O2S·C2H3N, crystallizes in the triclinic P-1 space group with cell constants a = 8.9384(7 Å, b = 9.5167(8 Å, c = 10.0574(8 Å, α = 110.773(7°, β = 92.413(6°, and γ = 90.654(7°. DFT B3LYP/6-31(G geometry optimized molecular orbital calculations were also performed and frontier molecular orbitals of each compound are displayed. The correlations between the calculated molecular orbital energies (eV for the surfaces of the frontier molecular orbitals to the electronic excitation transitions from the absorption spectra of each compound have been proposed. Additionally, similar correlations observed among three closely related compounds, (4, 2-[1-(2-hydroxy-4-methoxyphenylethylidene]-N-methyl-hydrazinecarbothioamide, (5, 2-[1-(2-hydroxy-6-methoxyphenylethylidene]-N-methyl-hydrazinecarbothioamide acetonitrile monosolvate and (6, 2-[1-(2-hydroxy-6-methoxyphenylethylidene]-N-ethyl-hydrazinecarbothioamide, examining structural differences from the substitution of the methoxy group from the phenyl ring (4, 5, or 6 position and the substitution of the terminal amine (methyl or ethyl to their frontier molecular orbital surfaces and from their Density Functional
Scattering in Relativistic Particle Mechanics.
de Bievre, Stephan
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 we study scattering in the relativistic two-body problem. We use our results to analyse gauge invariance in Hamiltonian constraint models and the uniqueness of the symplectic structure in manifestly covariant relativistic particle mechanics. We first present a general geometric framework that underlies approaches to relativistic particle mechanics. This permits a model-independent and geometric definition of the notions of asymptotic completeness and of Moller and scattering operators. Subsequent analysis of these concepts divides into two parts. First, we study the kinematic properties of the scattering transformation, i.e. those properties that arise solely from the invariance of the theory under the Poincare group. We classify all canonical (symplectic) scattering transformations on the relativistic phase space for two free particles in terms of a single function of the two invariants of the theory. We show how this function is determined by the center of mass time delay and scattering angle and vice versa. The second part of our analysis of the relativistic two-body scattering problem is devoted to the dynamical properties of the scattering process. Hence, we turn to two approaches to relativistic particle mechanics: the Hamiltonian constraint models and the manifestly covariant formalism. Using general geometric arguments, we prove "gauge invariance" of the scattering transformation in the Todorov -Komar Hamiltonian constraint model. We conclude that the scattering cross sections of the Todorov-Komar models have the same angular dependence as their non-relativistic counterpart, irrespective of a choice of gauge. This limits the physical relevance of those models. We present a physically non -trivial Hamiltonian constraint model, starting from
Relativistic non-equilibrium thermodynamics revisited
García-Colin, L S
2006-01-01
Relativistic irreversible thermodynamics is reformulated following the conventional approach proposed by Meixner in the non-relativistic case. Clear separation between mechanical and non-mechanical energy fluxes is made. The resulting equations for the entropy production and the local internal energy have the same structure as the non-relativistic ones. Assuming linear constitutive laws, it is shown that consistency is obtained both with the laws of thermodynamics and causality.
Relativistic magnetohydrodynamics
Hernandez, Juan; Kovtun, Pavel
2017-05-01
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).
Computational method for general multicenter electronic structure calculations.
Batcho, P F
2000-06-01
Here a three-dimensional fully numerical (i.e., chemical basis-set free) method [P. F. Batcho, Phys. Rev. A 57, 6 (1998)], is formulated and applied to the calculation of the electronic structure of general multicenter Hamiltonian systems. The numerical method is presented and applied to the solution of Schrödinger-type operators, where a given number of nuclei point singularities is present in the potential field. The numerical method combines the rapid "exponential" convergence rates of modern spectral methods with the multiresolution flexibility of finite element methods, and can be viewed as an extension of the spectral element method. The approximation of cusps in the wave function and the formulation of multicenter nuclei singularities are efficiently dealt with by the combination of a coordinate transformation and a piecewise variational spectral approximation. The complete system can be efficiently inverted by established iterative methods for elliptical partial differential equations; an application of the method is presented for atomic, diatomic, and triatomic systems, and comparisons are made to the literature when possible. In particular, local density approximations are studied within the context of Kohn-Sham density functional theory, and are presented for selected subsets of atomic and diatomic molecules as well as the ozone molecule.
Searching for Ξcc+ in relativistic heavy ion collisions
Zhao, Jiaxing; He, Hang; Zhuang, Pengfei
2017-08-01
We study the doubly charmed baryon Ξcc+ structure and production in high energy nuclear collisions. By solving the three-quark Schrödinger equation including relativistic correction and calculating the yield via coalescence mechanism, we find that, the Ξcc+ created in nuclear collisions is in the quark-diquark state as a consequence of chiral symmetry restoration in hot medium, and the production is extremely enhanced due to the large number of charm quarks.
Terahertz relativistic spatial solitons in doped graphene metamaterials
Dong, Haiming; Biancalana, Fabio
2011-01-01
We propose an electrically tunable graphene-based metamaterial showing a large nonlinear optical response at THz frequencies, which we calculate analytically for the first time to our knowledge and arises from the intraband current. The structure sustains a novel type of stable two-dimensional spatial solitary wave, a relativistic version of the Townes soliton. These results can be also applied to any material exhibiting a conical dispersion with massless Dirac fermions.
Relativistic Multichannel Theory: Theoretical Study of C+ Autoionization States
XIA Dan; ZHANG Shi-Zhong; PENG Yong-Lun; LI Jia-Ming
2003-01-01
Based on relativistic multichannel theory, the autoionization states of C+ are studied. We calculate all the autoionization states in the energy region of 193900 ~ 231700cm"1, and the results are in good agreement with the experimental data. The energy structure we obtain will be important in the dielectronic recombination processes, which plays a key role in determining the abundance of carbon in a nebula.
Relativistic Effects at the Freshman Level.
Banna, M. Salim
1985-01-01
Summarizes the content of a lecture in which relativistic effects in chemistry are introduced through a calculation that illustrates these effects on the s and p electrons and that can be verified by photoelectron spectroscopy data. (JN)
Biswal, S K
2014-01-01
We study the isoscalar giant monopole resonance for drip-lines and super heavy nuclei in the frame work of a relativistic mean field theory with scaling approach. The well known extended Thomas-Fermi approximation in the non-linear $\\sigma$-$\\omega$ model is used to estimate the giant monopole excitation energy for some selected light spherical nuclei starting from the region of proton to neutron drip-lines. The application is extended to super heavy region for Z=114 and 120, which are predicted by several models as the next proton magic number beyond Z=82. We compared the excitation energy obtained by four successful force parameters NL1, NL3, NL3$^*$ and FSUGold. The monopole energy decreases toward the proton and neutron drip-lines in an isotopic chain for lighter mass nuclei contrary to a monotonous decrease for super heavy isotopes. The maximum and minimum monopole excitation energies are obtained for nuclei with minimum and maximum isospin, respectively in an isotopic chain.
Turkington, M. D.; Ballance, C. P.; Hibbert, A.; Ramsbottom, C. A.
2016-08-01
In this work we explore the validity of employing a modified version of the nonrelativistic structure code civ3 for heavy, highly charged systems, using Na-like tungsten as a simple benchmark. Consequently, we present radiative and subsequent collisional atomic data compared with corresponding results from a fully relativistic structure and collisional model. Our motivation for this line of study is to benchmark civ3 against the relativistic grasp0 structure code. This is an important study as civ3 wave functions in nonrelativistic R -matrix calculations are computationally less expensive than their Dirac counterparts. There are very few existing data for the W LXIV ion in the literature with which we can compare except for an incomplete set of energy levels available from the NIST database. The overall accuracy of the present results is thus determined by the comparison between the civ3 and grasp0 structure codes alongside collisional atomic data computed by the R -matrix Breit-Pauli and Dirac codes. It is found that the electron-impact collision strengths and effective collision strengths computed by these differing methods are in good general agreement for the majority of the transitions considered, across a broad range of electron temperatures.
Relativistic Hydrodynamics on Graphic Cards
Gerhard, Jochen; Bleicher, Marcus
2012-01-01
We show how to accelerate relativistic hydrodynamics simulations using graphic cards (graphic processing units, GPUs). These improvements are of highest relevance e.g. to the field of high-energetic nucleus-nucleus collisions at RHIC and LHC where (ideal and dissipative) relativistic hydrodynamics is used to calculate the evolution of hot and dense QCD matter. The results reported here are based on the Sharp And Smooth Transport Algorithm (SHASTA), which is employed in many hydrodynamical models and hybrid simulation packages, e.g. the Ultrarelativistic Quantum Molecular Dynamics model (UrQMD). We have redesigned the SHASTA using the OpenCL computing framework to work on accelerators like graphic processing units (GPUs) as well as on multi-core processors. With the redesign of the algorithm the hydrodynamic calculations have been accelerated by a factor 160 allowing for event-by-event calculations and better statistics in hybrid calculations.
Razee, S.S.A.; Staunton, J.B. [Department of Physics, University of Warwick, Coventry (United Kingdom); Ginatempo, B.; Bruno, E. [Dipartimento di Fisica and Unita INFM, Universita di Messina, Messina (Italy); Pinski, F.J. [Department of Physics, University of Cincinnati, OH (United States)
2001-09-24
A theory is presented for describing the effects of annealing magnetic alloys in magnetic fields. It has an ab initio spin-polarized relativistic Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) electronic structure basis and uses the framework of concentration waves. Alloys which would otherwise be soft magnets are found experimentally to develop directional chemical order and significant uniaxial anisotropy when annealed in magnetic fields. Our approach is able to provide a quantitative description of these effects together with the underlying electronic mechanisms. We describe applications to the soft magnetic alloys permalloy and FeCo. (author)
Dixon, David A.; De Jong, Wibe A.; Peterson, Kirk A.; Christe, Karl O.; Schrobilgen, Gary J.
2005-05-28
Atomization energies at 0?K and heats of formation at 0?K were obtained for XeF?, XeF?, XeF?, XeF?, XeF??, and XeF? from coupled cluster theory including noniterative, quasi-perturbative triple excitations (CCSD(T)) calculations with new correlation-consistent basis sets for Xe up through aug-cc-pV5Z in some cases. In order to achieve near chemical accuracy (? 1 kcal/mol) in the thermodynamic properties, up to four corrections were added to the estimated complete basis set binding energies based on frozen core coupled cluster theory energies: (1) a correction for core-valence effects, (2) a correction for scalar relativistic effects, (3) a correction for first order atomic spin-orbit effects, and (4), in some cases, a second order spin-orbit correction. Vibrational zero point energies were computed at the coupled cluster level of theory. The structure of XeF6 is difficult to obtain. The C?v and Oh structures for XeF? are essentially degenerate with the Oh structure below the C?v structure by 0.19 kcal/mol at the CCSD(T)/CBS level based on an approximate geometry for the C?v structure. The two structures are probably isoenergetic with the C?v slightly lower. The calculated heats of formation are: ?Hf0 (XeF?) = 255.8, ?Hf0(XeF?) = -66.3, ?Hf0(XeF2) = -23.3, ?Hf0(XeF4) = -42.5, ?Hf0(XeF5?) = -160.6, and ?Hf0(XeF6) = -55.9 kcal/mol. The calculated heats of formation for the neutral XeFn fluorides are higher (less stable) than the experimental values from equilibrium measurements by 2.0, 7.7, and 12.2 kcal/mol for n = 2, 4, and 6 respectively. The calculated values are even higher as compared to the heats of formation from photoionization measurements. The calculated results suggest that the experimental heats of formation need to be revised. The fluxional nature of the stereoactive lone pair in XeF6 is noted.
Heat Transfer Principles in Thermal Calculation of Structures in Fire
Zhang, Chao; Usmani, Asif
2015-01-01
Structural fire engineering (SFE) is a relatively new interdisciplinary subject, which requires a comprehensive knowledge of heat transfer, fire dynamics and structural analysis. It is predominantly the community of structural engineers who currently carry out most of the structural fire engineering research and design work. The structural engineering curriculum in universities and colleges do not usually include courses in heat transfer and fire dynamics. In some institutions of higher educa...
The First Principle Formula of the Relativistic Heat Conductivity of Coulomb Electronic Plasmas
TIAN Chu-Shun; ZHANG Chi; LU Quan-Kang
2001-01-01
Making use of the relativistic BBGKY technique,the relativistic generalization of Landau collision integral is obtained.Furthermore,we calculate the relativistic hydrodynamic modes up to the second order in the hydrodynamic wave number.Combining Résibois' method,we present the first principle formula of the relativistic heat conductivity of Coulomb electronic plasmas for low-order corrections.
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
Bast, Radovan; Thorvaldsen, Andreas J.; Ringholm, Magnus; Ruud, Kenneth
2009-02-01
We present the first analytic calculations of the second hyperpolarizability in a relativistic framework. The calculations are made possible by our recent developments of a response theory built on a quasienergy formalism, in which the basis set may be both time and perturbation dependent. The approach is formulated for an arbitrary self-consistent field state in the atomic orbital basis. The implementation consists of a stand-alone code that only requires the unperturbed density in the atomic orbital basis as input, as well as a linear response solver by which we can determine the perturbed density matrices to different orders, at each new order solving equations that have the same structure as the linear response equation. Using these features of our formalism, we extend in this paper our approach to the relativistic domain, utilizing both two- and four-component relativistic wave functions. We apply the formalism to the calculation of the electronic and pure vibrational contributions to the second hyperpolarizability tensor for the hydrogen halides. Our results demonstrate that relativistic effects can be substantial for frequency-dependent second hyperpolarizabilities. Due to changes in the pole structure when going to the relativistic domain, the relativistic corrections to the hyperpolarizabilities are not transferable between different optical processes, except for very low frequencies.
Bast, Radovan; Thorvaldsen, Andreas J.; Ringholm, Magnus [Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Tromso, N-9037 Tromso (Norway); Ruud, Kenneth [Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Tromso, N-9037 Tromso (Norway)], E-mail: kenneth.ruud@chem.uit.no
2009-02-17
We present the first analytic calculations of the second hyperpolarizability in a relativistic framework. The calculations are made possible by our recent developments of a response theory built on a quasienergy formalism, in which the basis set may be both time and perturbation dependent. The approach is formulated for an arbitrary self-consistent field state in the atomic orbital basis. The implementation consists of a stand-alone code that only requires the unperturbed density in the atomic orbital basis as input, as well as a linear response solver by which we can determine the perturbed density matrices to different orders, at each new order solving equations that have the same structure as the linear response equation. Using these features of our formalism, we extend in this paper our approach to the relativistic domain, utilizing both two- and four-component relativistic wave functions. We apply the formalism to the calculation of the electronic and pure vibrational contributions to the second hyperpolarizability tensor for the hydrogen halides. Our results demonstrate that relativistic effects can be substantial for frequency-dependent second hyperpolarizabilities. Due to changes in the pole structure when going to the relativistic domain, the relativistic corrections to the hyperpolarizabilities are not transferable between different optical processes, except for very low frequencies.
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.
Magnetic moments of heavy baryons in the relativistic three-quark model
Faessler, A; Ivanov, M A; Körner, J G; Lyubovitskij, V E; Nicmorus, D; Pumsa-ard, K; Faessler, Amand; Gutsche, Th.
2006-01-01
The magnetic moments of ground state single, double and triple heavy baryons containing charm or bottom quarks are calculated in a relativistic three-quark model, which, in the heavy quark limit, is consistent with Heavy Quark Effective Theory and Heavy Hadron Chiral Perturbation Theory. The internal quark structure of baryons is modeled by baryonic three-quark currents with a spin-flavor structure patterned according to standard covariant baryonic wave functions and currents used in QCD sum rule calculations.
Relativistic recursion relations for transition matrix elements
Martínez y Romero, R P; Salas-Brito, A L
2004-01-01
We review some recent results on recursion relations which help evaluating arbitrary non-diagonal, radial hydrogenic matrix elements of $r^\\lambda$ and of $\\beta r^\\lambda$ ($\\beta$ a Dirac matrix) derived in the context of Dirac relativistic quantum mechanics. Similar recursion relations were derived some years ago by Blanchard in the non relativistic limit. Our approach is based on a generalization of the second hypervirial method previously employed in the non-relativistic Schr\\"odinger case. An extension of the relations to the case of two potentials in the so-called unshifted case, but using an arbitrary radial function instead of a power one, is also given. Several important results are obtained as special instances of our recurrence relations, such as a generalization to the relativistic case of the Pasternack-Sternheimer rule. Our results are useful in any atomic or molecular calculation which take into account relativistic corrections.
Refining a relativistic, hydrodynamic solver: Admitting ultra-relativistic flows
Bernstein, J. P.; Hughes, P. A.
2009-09-01
We have undertaken the simulation of hydrodynamic flows with bulk Lorentz factors in the range 102-106. We discuss the application of an existing relativistic, hydrodynamic primitive variable recovery algorithm to a study of pulsar winds, and, in particular, the refinement made to admit such ultra-relativistic flows. We show that an iterative quartic root finder breaks down for Lorentz factors above 102 and employ an analytic root finder as a solution. We find that the former, which is known to be robust for Lorentz factors up to at least 50, offers a 24% speed advantage. We demonstrate the existence of a simple diagnostic allowing for a hybrid primitives recovery algorithm that includes an automatic, real-time toggle between the iterative and analytical methods. We further determine the accuracy of the iterative and hybrid algorithms for a comprehensive selection of input parameters and demonstrate the latter’s capability to elucidate the internal structure of ultra-relativistic plasmas. In particular, we discuss simulations showing that the interaction of a light, ultra-relativistic pulsar wind with a slow, dense ambient medium can give rise to asymmetry reminiscent of the Guitar nebula leading to the formation of a relativistic backflow harboring a series of internal shockwaves. The shockwaves provide thermalized energy that is available for the continued inflation of the PWN bubble. In turn, the bubble enhances the asymmetry, thereby providing positive feedback to the backflow.
A Calculation Model for Corrosion Cracking in RC Structures
Xu Gang; Wei Jun; Zhang Keqiang; Zhou Xiwu
2007-01-01
A novel calculation model is proposed aiming at the problem of concrete cover cracking induced by reinforcement corrosion. In this article, the relationship between the corrosion depth of the bar and the thickness of the rust layer is established. By deducing the radial displacement expression of concrete, the formula for corrosion depth and corrosion pressure before cracking is proposed. The crack depth of cover in accordance with the maximum corrosion pressure is deduced; furthermore, the corrosion depth and corrosion pressure at the cracking time are obtained. Finally, the theoretical model is validated by several experiments, and the calculated values agree well with the experiment results.
Chaos and Maps in Relativistic Dynamical Systems
Horwitz, L P
1999-01-01
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...
3-D eigenmode calculation of metallic nano-structures
B. Bandlow
2009-05-01
Full Text Available In the calculation of eigenfrequencies of 3-D metallic nanostructures occurs the challenge that the material parameters depend on the desired eigenfrequency. We propose a formulation where this leads to a polynomial eigenvalue problem which can be tackled by different solving strategies. A comparison between a Newton-type method and a Jacobi-Davidson algorithm is given.
Ab initio calculations and modelling of atomic cluster structure
Solov'yov, Ilia; Lyalin, Andrey G.; Greiner, Walter
2004-01-01
framework for modelling the fusion process of noble gas clusters is presented. We report the striking correspondence of the peaks in the experimentally measured abundance mass spectra with the peaks in the size-dependence of the second derivative of the binding energy per atom calculated for the chain...... of the noble gas clusters up to 150 atoms....
Calculation of hybrid joints used in modern aerospace structures
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.
Spek, Anthony L
2015-01-01
The completion of a crystal structure determination is often hampered by the presence of embedded solvent molecules or ions that are seriously disordered. Their contribution to the calculated structure factors in the least-squares refinement of a crystal structure has to be included in some way. Traditionally, an atomistic solvent disorder model is attempted. Such an approach is generally to be preferred, but it does not always lead to a satisfactory result and may even be impossible in cases where channels in the structure are filled with continuous electron density. This paper documents the SQUEEZE method as an alternative means of addressing the solvent disorder issue. It conveniently interfaces with the 2014 version of the least-squares refinement program SHELXL [Sheldrick (2015). Acta Cryst. C71. In the press] and other refinement programs that accept externally provided fixed contributions to the calculated structure factors. The PLATON SQUEEZE tool calculates the solvent contribution to the structure factors by back-Fourier transformation of the electron density found in the solvent-accessible region of a phase-optimized difference electron-density map. The actual least-squares structure refinement is delegated to, for example, SHELXL. The current versions of PLATON SQUEEZE and SHELXL now address several of the unnecessary complications with the earlier implementation of the SQUEEZE procedure that were a necessity because least-squares refinement with the now superseded SHELXL97 program did not allow for the input of fixed externally provided contributions to the structure-factor calculation. It is no longer necessary to subtract the solvent contribution temporarily from the observed intensities to be able to use SHELXL for the least-squares refinement, since that program now accepts the solvent contribution from an external file (.fab file) if the ABIN instruction is used. In addition, many twinned structures containing disordered solvents are now also
Hédoux, Alain; Guinet, Yannick; Carpentier, Laurent; Paccou, Laurent; Derollez, Patrick; Brandán, Silvia Antonia
2017-06-01
In this work, three monomeric forms of arabinitol, usually named arabitol, and their dimeric species have been structural and vibrationally studied by using the micro-Raman spectra in the solid phase accomplished with theoretical calculations based on the theory of the functional of the density (DFT). The hybrid B3LYP method was used for all the calculations together with the 6-31G* and 6-311++g** basis sets. Two different L structures with minima energies were predicted in accordance to the two polymorphic structures revealed by recent X-ray diffraction experiments. The studies by natural bond orbital (NBO) calculations reveals high stabilities of the L form as compared with the D one but the topological properties by using the atoms in molecules (AIM) suggest a higher stability of the D form due to a strong H bond interactions. The scaled mechanical force fields (SQMFF) procedure was used to perform the complete vibrational assignments for the monomeric forms and their dimer. On the other hand, the similarity in the gap values computed for the three forms of arabitol with those observed for sucrose, trehalose, maltose and lactose in gas phase at the same level of theory could partially explain the sweetening property of this alcohol. In addition, the influences of the size of the basis set on some properties were evidenced.
Higher-order perturbative relativistic corrections to energies and properties
Stopkowicz, Stella
2011-01-01
Relativistic effects need to be considered in quantum-chemical calculations on systems including heavy elements or when aiming at high accuracy for molecules containing only lighter elements. In the latter case, consideration of relativistic effects via perturbation theory is an attractive option. Among the available techniques, Direct Perturbation Theory (DPT) in its lowest order (DPT2) has become a standard tool for the calculation of relativistic corrections to energies and properties.In t...
Vilkas, M J; Ishikawa, Y; Trabert, E
2005-12-22
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. They discuss the reliability of the new calculations using the example of EUV beam-foil spectra of Xe, in which n = 3, {Delta}n = 0 transitions of Na-, Mg-, Al-like, 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.
Alternative similarity renormalization group generators in nuclear structure calculations
Dicaire, Nuiok M; Navratil, Petr
2014-01-01
The similarity renormalization group (SRG) has been successfully applied to soften interactions for ab initio nuclear calculations. In almost all practical applications in nuclear physics, an SRG generator with the kinetic energy operator is used. With this choice, a fast convergence of many-body calculations can be achieved, but at the same time substantial three-body interactions are induced even if one starts from a purely two-nucleon (NN) Hamiltonian. Three-nucleon (3N) interactions can be handled by modern many-body methods. However, it has been observed that when including initial chiral 3N forces in the Hamiltonian, the SRG transformations induce a non-negligible four-nucleon interaction that cannot be currently included in the calculations for technical reasons. Consequently, it is essential to investigate alternative SRG generators that might suppress the induction of many-body forces while at the same time might preserve the good convergence. In this work we test two alternative generators with oper...
Cattaneo, Carlo
2011-01-01
This title includes: Pham Mau Quam: Problemes mathematiques en hydrodynamique relativiste; A. Lichnerowicz: Ondes de choc, ondes infinitesimales et rayons en hydrodynamique et magnetohydrodynamique relativistes; A.H. Taub: Variational principles in general relativity; J. Ehlers: General relativistic kinetic theory of gases; K. Marathe: Abstract Minkowski spaces as fibre bundles; and, G. Boillat: Sur la propagation de la chaleur en relativite.
Microscopic Processes On Radiation from Accelerated Particles in Relativistic Jets
Nishikawa, K.-I.; Hardee, P. E.; Mizuno, Y.; Medvedev, M.; Zhang, B.; Sol, H.; Niemiec, J.; Pohl, M.; Nordlund, A.; Fredriksen, J.;
2009-01-01
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 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.
Anharmonic calculations in crystals having the diamond structure
Escamilla-Reyes, J. L.; Haro-Poniatowski, E.
1996-03-01
In this work the principal channels of decay are identified for Si, C, Ge and alpha tin. The corresponding double phonon densities of states are compu ted as well. These calculations are performed using a four parameter model developed by Wanser and Wallis [1]. Using the simplest anharmonic model : central potential nearest neighbor interactions, the phonon lifetimes are computed with the exception of alpha tin. Considering the simplicity of the employed models, a reasonable agreement with experimental results is obtain ed. [1] K. H. Wanser, R. F. Wallis, J. Phys. (Paris) 42, C6-128 (1981)
Ab initio electronic-structure calculations on the Nb/Zr multilayer system
Leuken, H. v.; Czyżyk, M.T.; Springelkamp, F.; Groot, R.A. de
1990-01-01
Ab initio electronic-structure calculations are performed for the Nb/Zr metallic multilayer system in the coherent bcc structure and in the incoherent bcc/hcp structure, observed for small and larger modulation wavelengths, respectively. A new calculational scheme, the localized-spherical-wave
Hamaya, S.; Maeda, H.; Funaki, M.; Fukui, H.
2008-12-01
The relativistic calculation of nuclear magnetic shielding tensors in hydrogen halides is performed using the second-order regular approximation to the normalized elimination of the small component (SORA-NESC) method with the inclusion of the perturbation terms from the metric operator. This computational scheme is denoted as SORA-Met. The SORA-Met calculation yields anisotropies, Δσ =σ∥-σ⊥, for the halogen nuclei in hydrogen halides that are too small. In the NESC theory, the small component of the spinor is combined to the large component via the operator σ⃗ṡπ⃗U/2c, in which π⃗=p⃗+A⃗, U is a nonunitary transformation operator, and c ≅137.036 a.u. is the velocity of light. The operator U depends on the vector potential A⃗ (i.e., the magnetic perturbations in the system) with the leading order c-2 and the magnetic perturbation terms of U contribute to the Hamiltonian and metric operators of the system in the leading order c-4. It is shown that the small Δσ for halogen nuclei found in our previous studies is related to the neglect of the U(0,1) perturbation operator of U, which is independent of the external magnetic field and of the first order with respect to the nuclear magnetic dipole moment. Introduction of gauge-including atomic orbitals and a finite-size nuclear model is also discussed.
Holographic Aspects of a Relativistic Nonconformal Theory
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.
Calculation of the Structure of a Shrub in the Mandelbrot Set
G. Pastor
2011-01-01
Full Text Available We calculate the external arguments of the structure of any shrub in the Mandelbrot set. Before calculating, we revise, expand, and clarify some tools useful for this paper: harmonics, pseudoharmonics, the concept of structure, the structure of a shrub, and the ancestral route. Finally we present the main contribution of this paper, a three-step algorithm which allows us to calculate the structure of the shrub. In the first step, we use pseudoharmonics that were previously introduced by us, in order to calculate the first and last external arguments of a structural node. In the second step, starting from two general properties of the Misiurewicz points external arguments introduced here by us, we present a new method to calculate the intermediate external arguments. In the last step we introduce a third property that allows us to calculate the external arguments of the representatives of the branches emerging from the structural nodes.
Quasiparticle GW calculations within the GPAW electronic structure code
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...
Maltsev, I A; Tupitsyn, I I; Shabaev, V M; Kozhedub, Y S; Plunien, G; Stoehlker, Th
2013-01-01
A new approach for solving the time-dependent two-center Dirac equation is presented. The method is based on using the finite basis set of cubic Hermite splines on a two-dimensional lattice. The Dirac equation is treated in rotating reference frame. The collision of U92+ (as a projectile) and U91+ (as a target) is considered at energy E_lab=6 MeV/u. The charge transfer probabilities are calculated for different values of the impact parameter. The obtained results are compared with the previous calculations [I. I. Tupitsyn et al., Phys. Rev. A 82, 042701 (2010)], where a method based on atomic-like Dirac-Sturm orbitals was employed. This work can provide a new tool for investigation of quantum electrodynamics effects in heavy-ion collisions near the supercritical regime.
Mitin, Alexander V; van Wüllen, Christoph
2006-02-14
A two-component quasirelativistic Hamiltonian based on spin-dependent effective core potentials is used to calculate ionization energies and electron affinities of the heavy halogen atom bromine through the superheavy element 117 (eka-astatine) as well as spectroscopic constants of the homonuclear dimers of these atoms. We describe a two-component Hartree-Fock and density-functional program that treats spin-orbit coupling self-consistently within the orbital optimization procedure. A comparison with results from high-order Douglas-Kroll calculations--for the superheavy systems also with zeroth-order regular approximation and four-component Dirac results--demonstrates the validity of the pseudopotential approximation. The density-functional (but not the Hartree-Fock) results show very satisfactory agreement with theoretical coupled cluster as well as experimental data where available, such that the theoretical results can serve as an estimate for the hitherto unknown properties of astatine, element 117, and their dimers.
Ab initio calculations and modelling of atomic cluster structure
Solov'yov, Ilia; Lyalin, Andrey G.; Greiner, Walter
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...
Relativistic radiative transfer in relativistic spherical flows
Fukue, Jun
2017-02-01
Relativistic radiative transfer in relativistic spherical flows is numerically examined under the fully special relativistic treatment. We first derive relativistic formal solutions for the relativistic radiative transfer equation in relativistic spherical flows. We then iteratively solve the relativistic radiative transfer equation, using an impact parameter method/tangent ray method, and obtain specific intensities in the inertial and comoving frames, as well as moment quantities, and the Eddington factor. We consider several cases; a scattering wind with a luminous central core, an isothermal wind without a core, a scattering accretion on to a luminous core, and an adiabatic accretion on to a dark core. In the typical wind case with a luminous core, the emergent intensity is enhanced at the center due to the Doppler boost, while it reduces at the outskirts due to the transverse Doppler effect. In contrast to the plane-parallel case, the behavior of the Eddington factor is rather complicated in each case, since the Eddington factor depends on the optical depth, the flow velocity, and other parameters.
Galilean relativistic fluid mechanics
Ván, Péter
2015-01-01
Single component Galilean-relativistic (nonrelativistic) fluids are treated independently of reference frames. The basic fields are given, their balances, thermodynamic relations and the entropy production is calculated. The usual relative basic fields, the mass, momentum and energy densities, the diffusion current density, the pressure tensor and the heat flux are the time- and spacelike components of the third order mass-momentum-energy density tensor according to a velocity field. The transformation rules of the basic fields are derived and prove that the non-equilibrium thermodynamic background theory, that is the Gibbs relation, extensivity condition and the entropy production is absolute, that is independent of the reference frame and also of the fluid velocity. --- Az egykomponensu Galilei-relativisztikus (azaz nemrelativisztikus) disszipativ folyadekokat vonatkoztatasi rendszertol fuggetlenul targyaljuk. Megadjuk az alapmennyisegeket, ezek merlegeit, a termodinamikai osszefuggeseket es kiszamoljuk az ...
Witwicki, Maciej; Jerzykiewicz, Maria; Ozarowski, Andrzej
2015-01-01
Multifrequency EPR spectroscopy and DFT calculations were used to investigate Hg(II) complexes with semiquinone radical ligands formed in a direct reaction between the metal ions and tannic acid (a polyphenol closely related to tannins). Because of the intricate structure of tannic acid a vast array of substituted phenolic compounds were tested to find a structural model mimicking its ability to react with Hg(II) ions. The components of the g matrix (the g tensor) determined from the high field (208 GHz) EPR spectra of the Hg(II) complexes with the radical ligands derived from tannic acid and from the model compounds were analogous, indicating a similar coordination mode in all the studied Hg(II) complexes. Since catechol (1,2-dihydroxybenzene) was the simplest compound undergoing the reaction with Hg(II) it was selected for DFT studies which were aimed at providing an insight into the structural properties of the investigated complexes. Various coordination numbers and different conformations and protonation states of the ligands were included in the theoretical analyses. g Matrices were computed for all the DFT optimized geometries. A good agreement between the theoretical and experimental values was observed only for the model with the Hg(II) ion tetracoordinated by two ligands, one of the ligands being monoprotonated with the unpaired electron mainly localized on it.
Fluctuations in Relativistic Causal Hydrodynamics
Kumar, Avdhesh; Mishra, Ananta P
2013-01-01
The formalism to calculate the hydrodynamics fluctuation using the quasi-stationary fluctuation theory of Onsager to the relativistic Navier-Stokes hydrodynamics is already known. In this work we calculate hydrodynamic fluctuations in relativistic causal theory of Muller, Israel and Stewart and other related causal hydrodynamic theories. We show that expressions for the Onsager coefficients and the correlation functions have form similar to the ones obtained by using Navier-Stokes equation. However, temporal evolution of the correlation functions obtained using MIS and the other causal theories can be significantly different than the correlation functions obtained using the Navier-Stokes equation. Finally, as an illustrative example, we explicitly plot the correlation functions obtained using the causal-hydrodynamics theories and compare them with correlation functions obtained by earlier authors using the expanding boost-invariant (Bjorken) flows.
Dem'yanov, Piotr I; Polestshuk, Pavel M; Kostin, Vladimir V
2017-03-08
The titular calculations show that charges at metal atoms M are apparently the main factor governing the nature of M⋅⋅⋅M interactions in two-nuclear coinage-metal complexes, and there are certain critical values of positive charges on M atoms, on exceeding which the pair-wise M⋅⋅⋅M interactions and/or the binding between M atoms in such complexes become repulsive despite negative formation energies of such complexes, short M-M internuclear distances, and the existence of a bond critical point (BCP) between M atoms.
Komissarov, S S; Lyutikov, M
2015-01-01
In this paper we describe a simple numerical approach which allows to study the structure of steady-state axisymmetric relativistic jets using one-dimensional time-dependent simulations. It is based on the fact that for narrow jets with v~c the steady-state equations of relativistic magnetohydrodynamics can be accurately approximated by the one-dimensional time-dependent equations after the substitution z=ct. Since only the time-dependent codes are now publicly available this is a valuable and efficient alternative to the development of a high-specialized code for the time-independent equations. The approach is also much cheaper and more robust compared to the relaxation method. We tested this technique against numerical and analytical solutions found in literature as well as solutions we obtained using the relaxation method and found it sufficiently accurate. In the process, we discovered the reason for the failure of the self-similar analytical model of the jet reconfinement in relatively flat atmospheres a...
Determining the Macroscopic Properties of Relativistic Jets
Hardee, P. E.
2004-08-01
The resolved relativistic jets contain structures whose observed proper motions are typically assumed to indicate the jet flow speed. In addition to structures moving with the flow, various normal mode structures such as pinching or helical and elliptical twisting can be produced by ejection events or twisting perturbations to the jet flow. The normal mode structures associated with relativistic jets, as revealed by numerical simulation, theoretical calculation, and suggested by observation, move more slowly than the jet speed. The pattern speed is related to the jet speed by the sound speed in the jet and in the surrounding medium. In the event that normal mode structures are observed, and where proper motions of pattern and flow speed are available or can be estimated, it is possible to determine the sound speed in the jet and surrounding medium. Where spatial development of normal mode structures is observed, it is possible to make inferences as to the heating rate/macroscopic viscosity of the jet fluid. Ultimately it may prove possible to separate the microscopic energization of the synchrotron radiating particles from the macroscopic heating of the jet fluid. Here I present the relevant properties of useful normal mode structures and illustrate the use of this technique. Various aspects of the work presented here have involved collaboration with I. Agudo (Max-Planck, Bonn), M.A. Aloy (Max-Planck, Garching), J. Eilek (NM Tech), J.L. Gómez (U. Valencia), P. Hughes (U. Michigan), A. Lobanov (Max-Planck, Bonn), J.M. Martí (U. Valencia), & C. Walker (NRAO).
Moore, Keith; Lane, Ian C
2015-01-01
BaH is an attractive molecular candidate for laser cooling to ultracold temperatures and a potential precursor for the production of ultracold gases of hydrogen and deuterium. The theoretical challenge is to simulate the laser cooling cycle as reliably as possible and this paper addresses the generation of highly accurate ab initio potentials for such studies. The performance of various basis sets within the multi-reference configuration-interaction (MRCI) approximation with the Davidson correction (MRCI+Q) is tested and taken to the complete basis set limit. It is shown that the calculated molecular constants using a 46 electron Effective Core-Potential (ECP), the augmented polarized core-valence quintuplet basis set (aug-pCV5Z-PP) but only including three active electrons in the MRCI calculation are in close agreement with the available experimental values. The predicted dissociation energy D$_e$ for the X$^2\\Sigma^+$ state (extrapolated to the complete basis set (CBS) limit) is 16975.14 cm$^{-1}$ (2.099 eV...
Nuclear effects in the structure functions
E Marco; E Oset; S K Singh
2003-11-01
By using a relativistic framework and accurate nuclear spectral function the structure functions 2 and 3 of deep inelastic charged lepton and neutrino scattering are calculated in nuclei and results are presented.
Mass spectrum bound state systems with relativistic corrections
Dineykhan, M; Zhaugasheva, S A [Bogoliubov Laboratory of Theoretical Physics, Joint Institute for Nuclear Research, Dubna (Russian Federation); Toinbaeva, N Sh; Jakhanshir, A [al-Farabi Kazak National University, 480012 Almaty (Kazakhstan)
2009-07-28
Based on the investigation of the asymptotic behaviour of the polarization loop function for charged n scalar particles in an external gauge field, we determine the interaction Hamiltonian including relativistic corrections. The mass spectrum of the bound state is analytically derived. The mechanism for arising of the constituent mass of the relativistic bound-state forming particles is explained. The mass and the constituent mass of the two-, three- and n-body relativistic bound states are calculated taking into account relativistic corrections. The corrections arising due to the one- and two-loop electron polarization to the energy spectrum of muonic hydrogen with orbital and radial excitations are calculated.
Mancera, L; Takeuchi, N
2003-01-01
We have studied the structural and electronic properties of YN in rock salt (sodium chloride), caesium chloride, zinc blende and wurtzite structures using first-principles total energy calculations. Rock salt is the calculated ground state structure with a = 4.93 A, B sub 0 = 157 GPa. The experimental lattice constant is a = 4.877 A. There is an additional local minimum in the wurtzite structure with total energy 0.28 eV/unit cell higher. At high pressure (approx 138 GPa), our calculations predict a phase transformation from a NaCl to a CsCl structure.
Calculation and Analysis of Internal Force in Arch Structure of Frozen Soil
YUE Feng-tian; ZHANG Yong; SHI Rong-jian
2005-01-01
Aimed at the frozen soil arch reinforcement form of upside shed used for the shield machine launching in tunneling the internal force of the structure was calculated with the aid of the structural mechanics theory. Considering the space characteristics of the structure,this calculating method is suitable for practical engineering.Moreover,the behavior of the freezing arch reinforcement structure was analyzed combined with an engineering case.
Advanced density matrix renormalization group method for nuclear structure calculations
Legeza, Ö; Poves, A; Dukelsky, J
2015-01-01
We present an efficient implementation of the Density Matrix Renormalization Group (DMRG) algorithm that includes an optimal ordering of the proton and neutron orbitals and an efficient expansion of the active space utilizing various concepts of quantum information theory. We first show how this new DMRG methodology could solve a previous $400$ KeV discrepancy in the ground state energy of $^{56}$Ni. We then report the first DMRG results in the $pf+g9/2$ shell model space for the ground $0^+$ and first $2^+$ states of $^{64}$Ge which are benchmarked with reference data obtained from Monte Carlo shell model. The corresponding correlation structure among the proton and neutron orbitals is determined in terms of the two-orbital mutual information. Based on such correlation graphs we propose several further algorithmic improvement possibilities that can be utilized in a new generation of tensor network based algorithms.
Advanced density matrix renormalization group method for nuclear structure calculations
Legeza, Ã.-.; Veis, L.; Poves, A.; Dukelsky, J.
2015-11-01
We present an efficient implementation of the Density Matrix Renormalization Group (DMRG) algorithm that includes an optimal ordering of the proton and neutron orbitals and an efficient expansion of the active space utilizing various concepts of quantum information theory. We first show how this new DMRG methodology could solve a previous 400 keV discrepancy in the ground state energy of 56Ni. We then report the first DMRG results in the p f +g 9 /2 shell model space for the ground 0+ and first 2+ states of 64Ge which are benchmarked with reference data obtained from a Monte Carlo shell model. The corresponding correlation structure among the proton and neutron orbitals is determined in terms of two-orbital mutual information. Based on such correlation graphs we propose several further algorithmic improvement possibilities that can be utilized in a new generation of tensor network based algorithms.
Informing saccharide structural NMR studies with density functional theory calculations.
Klepach, Thomas; Zhao, Hongqiu; Hu, Xiaosong; Zhang, Wenhui; Stenutz, Roland; Hadad, Matthew J; Carmichael, Ian; Serianni, Anthony S
2015-01-01
Density functional theory (DFT) is a powerful computational tool to enable structural interpretations of NMR spin-spin coupling constants ( J-couplings) in saccharides, including the abundant (1)H-(1)H ( JHH), (13)C-(1)H ( JCH), and (13)C-(13)C ( JCC) values that exist for coupling pathways comprised of 1-4 bonds. The multiple hydroxyl groups in saccharides, with their attendant lone-pair orbitals, exert significant effects on J-couplings that can be difficult to decipher and quantify without input from theory. Oxygen substituent effects are configurational and conformational in origin (e.g., axial/equatorial orientation of an OH group in an aldopyranosyl ring; C-O bond conformation involving an exocyclic OH group). DFT studies shed light on these effects, and if conducted properly, yield quantitative relationships between a specific J-coupling and one or more conformational elements in the target molecule. These relationships assist studies of saccharide structure and conformation in solution, which are often challenged by the presence of conformational averaging. Redundant J-couplings, defined as an ensemble of J-couplings sensitive to the same conformational element, are particularly helpful when the element is flexible in solution (i.e., samples multiple conformational states on the NMR time scale), provided that algorithms are available to convert redundant J-values into meaningful conformational models. If the latter conversion is achievable, the data can serve as a means of testing, validating, and refining theoretical methods like molecular dynamics (MD) simulations, which are currently relied upon heavily to assign conformational models of saccharides in solution despite a paucity of experimental data needed to independently validate the method.
Dunning, Michael
2012-07-19
We report generation of density modulation at terahertz (THz) frequencies in a relativistic electron beam through laser modulation of the beam longitudinal phase space. We show that by modulating the energy distribution of the beam with two lasers, density modulation at the difference frequency of the two lasers can be generated after the beam passes through a chicane. In this experiment, density modulation around 10 THz was generated by down-converting the frequencies of an 800 nm laser and a 1550 nm laser. The central frequency of the density modulation can be tuned by varying the laser wavelengths, beam energy chirp, or momentum compaction of the chicane. This technique can be applied to accelerator-based light sources for generation of coherent THz radiation and marks a significant advance toward tunable narrow-band THz sources.
Relativistic Remnants of Non-Relativistic Electrons
Kashiwa, Taro
2015-01-01
Electrons obeying the Dirac equation are investigated under the non-relativistic $c \\mapsto \\infty$ limit. General solutions are given by derivatives of the relativistic invariant functions whose forms are different in the time- and the space-like region, yielding the delta function of $(ct)^2 - x^2$. This light-cone singularity does survive to show that the charge and the current density of electrons travel with the speed of light in spite of their massiveness.
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.
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
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).
Calculated Structural Phase-Transitions in the Alkaline-Earth Metals
Skriver, Hans Lomholt
1982-01-01
The local-density approximation and the linear muffin-tin orbital method have been used within the atomic-sphere approximation to calculate structural energy differences for all the alkaline earth metals at zero temperature. At ordinary pressure the calculations predict the crystal structure...
Hrobárik, Peter; Hrobáriková, Veronika; Meier, Florian; Repiský, Michal; Komorovský, Stanislav; Kaupp, Martin
2011-06-09
State-of-the-art relativistic four-component DFT-GIAO-based calculations of (1)H NMR chemical shifts of a series of 3d, 4d, and 5d transition-metal hydrides have revealed significant spin-orbit-induced heavy atom effects on the hydride shifts, in particular for several 4d and 5d complexes. The spin-orbit (SO) effects provide substantial, in some cases even the dominant, contributions to the well-known characteristic high-field hydride shifts of complexes with a partially filled d-shell, and thereby augment the Buckingham-Stephens model of off-center paramagnetic ring currents. In contrast, complexes with a 4d(10) and 5d(10) configuration exhibit large deshielding SO effects on their hydride (1)H NMR shifts. The differences between the two classes of complexes are attributed to the dominance of π-type d-orbitals for the true transition-metal systems compared to σ-type orbitals for the d(10) systems.
Tupitsyn, I I; Shabaev, V M; Bondarev, A I; Deyneka, G B; Maltsev, I A; Hagmann, S; Plunien, G; Stoehlker, Th
2011-01-01
The previously developed technique for evaluation of charge-transfer and electron-excitation processes in low-energy heavy-ion collisions [I.I. Tupitsyn et al., Phys. Rev. A 82, 042701(2010)] is extended to collisions of ions with neutral atoms. The method employs the active electron approximation, in which only the active electron participates in the charge transfer and excitation processes while the passive electrons provide the screening DFT potential. The time-dependent Dirac wave function of the active electron is represented as a linear combination of atomic-like Dirac-Fock-Sturm orbitals, localized at the ions (atoms). The screening DFT potential is calculated using the overlapping densities of each ions (atoms), derived from the atomic orbitals of the passive electrons. The atomic orbitals are generated by solving numerically the one-center Dirac-Fock and Dirac-Fock-Sturm equations by means of a finite-difference approach with the potential taken as the sum of the exact reference ion (atom) Dirac-Fock...
WANG Dajun; XIA Shangda; YIN Min
2008-01-01
The ab initio self-consistent DV-Xα (discrete variational Xα) method was used in its relativistic and spin-polarized model to investigate the ground-state electronic structures of the crystal YPO4 and YPO4:RE3+ (RE=Ce, Pr and Sm) and f-d transition energies of the lattice. The calculation was performed on the clusters Y5P10O32 and REY4P10O32 embedded in a microcrystal containing about 1500 ions, respectively. The ground-state calculation provided the locations of the 4f and 5d crystal-field one-electron levels of RE3+ relative to the valence and conduction bands of host, the curve of total and the partial density of states, and the corresponding occupation numbers, etc. Especially, the transition-state calculation was performed to obtain the 4f→5d transition energies of RE3+ in comparison to the experimental observations. The lattice relaxation caused by the dopant ion RE3+ was discussed based on the total energy calculation and the transition-state calculation of the f-d transition energies.
Nuclear Transparency in a Relativistic Quark Model
Iwama, T; Yazaki, K; Iwama, Tetsu; Kohama, Akihisa; Yazaki, Koichi
1998-01-01
We examine the nuclear transparency for the quasi-elastic ($e, e'p$) process at large momentum transfers in a relativistic quantum-mechanical model for the internal structure of the proton, using a relativistic harmonic oscillator model. A proton in a nuclear target is struck by the incident electron and then propagates through the residual nucleus suffering from soft interactions with other nucleons. We call the proton "dynamical" when we take into account of internal excitations, and "inert" when we freeze it to the ground state. When the dynamical proton is struck with a hard (large-momentum transfer) interaction, it shrinks, i.e., small-sized configuration dominates the process. It then travels through nuclear medium as a time-dependent mixture of intrinsic excited states and thus changing its size. Its absorption due to the soft interactions with nuclear medium depends on its transverse-size. Since the nuclear transparency is a measure of the absorption strength, we calculate it in our model for the dyna...
Relativistic quantum mechanics
Wachter, Armin
2010-01-01
Which problems do arise within relativistic enhancements of the Schrödinger theory, especially if one adheres to the usual one-particle interpretation, and to what extent can these problems be overcome? And what is the physical necessity of quantum field theories? In many books, answers to these fundamental questions are given highly insufficiently by treating the relativistic quantum mechanical one-particle concept very superficially and instead introducing field quantization as soon as possible. By contrast, this monograph emphasizes relativistic quantum mechanics in the narrow sense: it extensively discusses relativistic one-particle concepts and reveals their problems and limitations, therefore motivating the necessity of quantized fields in a physically comprehensible way. The first chapters contain a detailed presentation and comparison of the Klein-Gordon and Dirac theory, always in view of the non-relativistic theory. In the third chapter, we consider relativistic scattering processes and develop the...
Dissociation of relativistic projectiles with the continuum-discretized coupled-channels method
Ogata, K
2008-01-01
Relativistic effects in the breakup of weakly-bound nuclei at intermediate energies are studied and compared with non-relativistic calculations. We show that relativistic corrections lead to larger breakup cross sections. Since many of these reactions can only be treated correctly if one accounts for the coupling between states in the continuum, we show that continuum-discretized coupled-channels calculations are also be strongly influenced by relativistic effects.
ZHANG Peng-Fei; RUAN Tu-Nan
2001-01-01
A systematic theory on the appropriate spin operators for the relativistic states is developed. For a massive relativistic particle with arbitrary nonzero spin, the spin operator should be replaced with the relativistic one, which is called in this paper as moving spin. Further the concept of moving spin is discussed in the quantum field theory. A new is constructed. It is shown that, in virtue of the two operators, problems in quantum field concerned spin can be neatly settled.
Relativistic Guiding Center Equations
White, R. B. [PPPL; Gobbin, M. [Euratom-ENEA Association
2014-10-01
In toroidal fusion devices it is relatively easy that electrons achieve relativistic velocities, so to simulate runaway electrons and other high energy phenomena a nonrelativistic guiding center formalism is not sufficient. Relativistic guiding center equations including flute mode time dependent field perturbations are derived. The same variables as used in a previous nonrelativistic guiding center code are adopted, so that a straightforward modifications of those equations can produce a relativistic version.
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 Fractal Cosmologies
Ribeiro, Marcelo B
2009-01-01
This article reviews an approach for constructing a simple relativistic fractal cosmology whose main aim is to model the observed inhomogeneities of the distribution of galaxies by means of the Lemaitre-Tolman solution of Einstein's field equations for spherically symmetric dust in comoving coordinates. This model is based on earlier works developed by L. Pietronero and J.R. Wertz on Newtonian cosmology, whose main points are discussed. Observational relations in this spacetime are presented, together with a strategy for finding numerical solutions which approximate an averaged and smoothed out single fractal structure in the past light cone. Such fractal solutions are shown, with one of them being in agreement with some basic observational constraints, including the decay of the average density with the distance as a power law (the de Vaucouleurs' density power law) and the fractal dimension in the range 1 <= D <= 2. The spatially homogeneous Friedmann model is discussed as a special case of the Lemait...
Relativistic effect of spin and pseudospin symmetries
Chen, Shou-Wan
2012-01-01
Dirac Hamiltonian is scaled in the atomic units $\\hbar =m=1$, which allows us to take the non-relativistic limit by setting the Compton wavelength $% \\lambda \\rightarrow 0 $. The evolutions of the spin and pseudospin symmetries towards the non-relativistic limit are investigated by solving the Dirac equation with the parameter $\\lambda$. With $\\lambda$ transformation from the original Compton wavelength to 0, the spin splittings decrease monotonously in all spin doublets, and the pseudospin splittings increase in several pseudospin doublets, no change, or even reduce in several other pseudospin doublets. The various energy splitting behaviors of both the spin and pseudospin doublets with $\\lambda$ are well explained by the perturbation calculations of Dirac Hamiltonian in the present units. It indicates that the origin of spin symmetry is entirely due to the relativistic effect, while the origin of pseudospin symmetry cannot be uniquely attributed to the relativistic effect.
Non-Newtonian Properties of Relativistic Fluids
Koide, Tomoi
2010-01-01
We show that relativistic fluids behave as non-Newtonian fluids. First, we discuss the problem of acausal propagation in the diffusion equation and introduce the modified Maxwell-Cattaneo-Vernotte (MCV) equation. By using the modified MCV equation, we obtain the causal dissipative relativistic (CDR) fluid dynamics, where unphysical propagation with infinite velocity does not exist. We further show that the problems of the violation of causality and instability are intimately related, and the relativistic Navier-Stokes equation is inadequate as the theory of relativistic fluids. Finally, the new microscopic formula to calculate the transport coefficients of the CDR fluid dynamics is discussed. The result of the microscopic formula is consistent with that of the Boltzmann equation, i.e., Grad's moment method.
Crystal structure of Mg3Pd from first-principles calculations
DENG Yong-he; WANG Tao-fen; ZHANG Wei-bing; TANG Bi-yu; ZENG Xiao-qin; DING Wen-jiang
2008-01-01
Crystal structure of Mg3Pd alloy was studied by first-principles calculations based on the density functional theory. The total energy, formation heat and cohesive energy of the two types of Mg3Pd were calculated to assess the stability and the preferentiality. The results show that Mg3Pd alloy with Cu3P structure is more stable than Na3As structure, and Mg3Pd alloy is preferential to Cu3P structure. The obtained densities of states and charge density distribution for the two types of crystal structure were analyzed and discussed in combination with experimental findings for further discussion of the Mg3Pd structure.
MALFLIET, R
1993-01-01
We discuss the present status of relativistic transport theory. Special emphasis is put on problems of topical interest: hadronic features, thermodynamical consistent approximations and spectral properties.
Nagy, Balázs
2015-01-01
The heat loss at ground contact structures is taken into consideration in building heat loss calculations. However, the heat loss through the ground depends not only the soil and the building structure, but the environment as well. New calculation methods based on parametrized transient finite element thermal modelling are introduced in the preceding research article [3]. This paper is the further demonstration of the methods’ environment- or structure-depending correction factors which descr...
On the relativistic mass function and averaging in cosmology
Ostrowski, Jan J; Roukema, Boudewijn F
2016-01-01
The general relativistic description of cosmological structure formation is an important challenge from both the theoretical and the numerical point of views. In this paper we present a brief prescription for a general relativistic treatment of structure formation and a resulting mass function on galaxy cluster scales in a highly generic scenario. To obtain this we use an exact scalar averaging scheme together with the relativistic generalization of Zel'dovich's approximation (RZA) that serves as a closure condition for the averaged equations.
RONG; Jian; MA; Zhongyu
2004-01-01
The relativistic microscopic optical potential in the asymmetric nuclear matter is studied in the framework of the Dirac Brueckner-Hartree-Fock method. A new decomposition of the Dirac structure of the nuclear self-energy in nuclear matter is adopted. The self-energy of a nucleon with E＞ 0 in nuclear matter is calculated with the G matrix in the Hartree-Fock approach. The optical potential of a nucleon in the nuclear medium is identified with the nucleon self-energy. The energy and asymmetric parameter dependence of the relativistic optical potentials for proton and neutron are discussed. The resulting Schroedinger equivalent potentials have reasonable behaviors of the energy dependence. The asymmetric parameter dependence of relativistic optical potentials and Schroedinger potentials are emphasized.
Formation and collimation of relativistic MHD jets - simulations and radio maps
Fendt, Christian; Sheikhnezami, Somayeh
2013-01-01
We present results of magnetohydrodynamic (MHD) simulations of jet formation and propagation, discussing a variety of astrophysical setups. In the first approach we consider simulations of relativistic MHD jet formation, considering jets launched from the surface of a Keplerian disk, demonstrating numerically - for the first time - the self-collimating ability of relativistic MHD jets. We obtain Lorentz factors up to about 10 while acquiring a high degree of collimation of about 1 degree. We then present synchrotron maps calculated from the intrinsic jet structure derived from the MHD jet formation simulation. We finally present (non-relativistic) MHD simulations of jet lauching, treating the transition between accretion and ejection. These setups include a physical magnetic diffusivity which is essential for loading the accretion material onto the outflow. We find relatively high mass fluxes in the outflow, of the order of 20-40 % of the accretion rate.
On Lorentz invariants in relativistic magnetic reconnection
Yang, Shu-Di; Wang, Xiao-Gang
2016-08-01
Lorentz invariants whose nonrelativistic correspondences play important roles in magnetic reconnection are discussed in this paper. Particularly, the relativistic invariant of the magnetic reconnection rate is defined and investigated in a covariant two-fluid model. Certain Lorentz covariant representations for energy conversion and magnetic structures in reconnection processes are also investigated. Furthermore, relativistic measures for topological features of reconnection sites, particularly magnetic nulls and separatrices, are analyzed.
Peterson, Karen I.; Pullman, David P.
2016-01-01
A laboratory project for the upper-division physical chemistry laboratory is described, and it combines IR and Raman spectroscopies with Gaussian electronic structure calculations to determine the structure of the oxalate anion in solid alkali oxalates and in aqueous solution. The oxalate anion has two limiting structures whose vibrational spectra…
Rehman, M. A.; Qureshi, M. N. S. [Department of Physics, GC University, Kachery Road, Lahore 54000 (Pakistan); Shah, H. A. [Department of Physics, Forman Christian College, Ferozepur Road, Lahore 54600 (Pakistan); Masood, W. [COMSATS, Institute of Information Technology, Park Road, Chak Shehzad, Islamabad 44000 (Pakistan); National Centre for Physics (NCP) Shahdra Valley Road, Islamabad (Pakistan)
2015-10-15
Nonlinear circularly polarized Alfvén waves are studied in magnetized nonrelativistic, relativistic, and ultrarelativistic degenerate Fermi plasmas. Using the quantum hydrodynamic model, Zakharov equations are derived and the Sagdeev potential approach is used to investigate the properties of the electromagnetic solitary structures. It is seen that the amplitude increases with the increase of electron density in the relativistic and ultrarelativistic cases but decreases in the nonrelativistic case. Both right and left handed waves are considered, and it is seen that supersonic, subsonic, and super- and sub-Alfvénic solitary structures are obtained for different polarizations and under different relativistic regimes.
Relativistic QED Plasma at Extremely High Temperature
Masood, Samina S
2016-01-01
Renormalization scheme of QED (Quantum Electrodynamics) at high temperatures is used to calculate the effective parameters of relativistic plasma in the early universe. Renormalization constants of QED play role of effective parameters of the theory and can be used to determine the collective behavior of the medium. We explicitly show that the dielectric constant, magnetic reluctivity, Debye length and the plasma frequency depend on temperature in the early universe. Propagation speed, refractive index, plasma frequency and Debye shielding length of a QED plasma are computed at extremely high temperatures in the early universe. We also found the favorable conditions for the relativistic plasma from this calculations.
Towards relativistic quantum geometry
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.
First principle calculation of structure and lattice dynamics of Lu2Si2O7
Nazipov, D. V.; Nikiforov, A. E.
2016-12-01
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.
First principle calculation of structure and lattice dynamics of Lu2Si2O7
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.
Ding, Yi; Wang, Yanli
2015-01-01
Using first-principles calculations, we investigate the geometric structures and electronic properties of porous silicene and germanene nanosheets, which are the Si and Ge analogues of α−graphyne...
THE STUDY OF HYPER ELASTIC MATERIAL CHARACTERISTICS IN CASE OF THIN ROD STRUCTURE CALCULATION
Mr. Mikhail R. Petrov
2016-12-01
Full Text Available The article investigates the deformation hyper elastic material characteristics, i.e. rubber, and determines a mathematical model to calculate the characteristics of test material structure.
Ab initio calculations of electronic structure of anatase TiO2
Chen Qiang; Cao Hong-Hong
2004-01-01
This paper presents the results of the self-consistent calculations on the electronic structure of anatase phase of TiO2. The calculations were performed using the full potential-linearized augmented plane wave method (FP-LAPW)in the framework of the density functional theory (DFT) with the generalized gradient approximation (GGA). The fully optimized structure, obtained by minimizing the total energy and atomic forces, is in good agreement with experiment.We also calculated the band structure and the density of states. In particular, the calculated band structure prefers an indirect transition between wlence and conduction bands of anatase TiO2, which may be helpful for clarifying the ambiguity in other theoretical works.
First principles calculations of the structural and electronic properties of(CdSe)n clusters
WANG Xin-qiang; CHEN Yong
2004-01-01
The structural and electronic properties of (CdSe)n(1≤n≤5) clusters are calculated using density functional theory within the pseudopotential and generalized gradient approximations. The calculated binding energies and highest occupied molecular orbitallowest unoccupied molecular orbital gaps are compared with those obtained within local density approximation.
Calculation of the valence electron structures of alloying cementite and its biphase interface
刘志林; 李志林; 刘伟东
2001-01-01
The valence electron structures of alloying cementite θ-(Fe, M)3C and ε-(Fe, M)3C andthose of the biphase interfaces between them and α-Fe are calculated with Yu's empirical electrontheory of solid and molecules. The calculation results accord with the actual behavior of alloys.
MEASURING OF COMPLEX STRUCTURE TRANSFER FUNCTION AND CALCULATING OF INNER SOUND FIELD
Chen Yuan; Huang Qibai; Shi Hanmin
2005-01-01
In order to measure complex structure transfer function and calculate inner sound field, transfer function of integration is mentioned. By establishing virtual system, transfer function of integration can be measured and the inner sound field can also be calculated. In the experiment, automobile body transfer function of integration is measured and experimental method of establishing virtual system is very valid.
General relativistic corrections and non-Gaussianity
Villa, Eleonora; Matarrese, Sabino
2014-01-01
General relativistic cosmology cannot be reduced to linear relativistic perturbations superposed on an isotropic and homogeneous (Friedmann-Robertson-Walker) background, even though such a simple scheme has been successfully applied to analyse a large variety of phenomena (such as Cosmic Microwave Background primary anisotropies, matter clustering on large scales, weak gravitational lensing, etc.). The general idea of going beyond this simple paradigm is what characterises most of the efforts made in recent years: the study of second and higher-order cosmological perturbations including all general relativistic contributions -- also in connection with primordial non-Gaussianities -- the idea of defining large-scale structure observables directly from a general relativistic perspective, the various attempts to go beyond the Newtonian approximation in the study of non-linear gravitational dynamics, by using e.g., Post-Newtonian treatments, are all examples of this general trend. Here we summarise some of these ...
Non-primitive rectangular cells for tight-binding electronic structure calculations
Boykin, Timothy; Kharche, Neerav; Klimeck, Gerhard
2009-01-01
Rectangular non-primitive unit cells are computationally convenient for use in nanodevice electronic structure and transport calculations. When these cells are used for Calculations of structures with periodicity, the resulting bands are zone-folded and must be unfolded in order to identify important gaps and masses. Before the zone-unfolding method can be applied, one must first determine the allowed wavevectors for the specific non-primitive cell. Because most computationally convenient non...
Non-Primitive Rectangular Cells for Tight-Binding Electronic Structure Calculations
Boykin, Timothy B.
2008-01-01
Rectangular non-primitive unit cells are computationally convenient for use in nanodevice electronic structure and transport calculations. When these cells are used for calculations of structures with periodicity, the resulting bands are zone-folded and must be unfolded in order to identify important gaps and masses. Before the zone-unfolding method can be applied, one must first determine the allowed wavevectors for the specific non-primitive cell. Because most computationally convenient ...
Linear response at the 4-component relativistic level
Saue, T.; Jensen, Hans Jørgen Aagaard
2003-01-01
The theory, implementation, and application of linear response at the 4-component relativistic closed-shell Hartree-Fock level based on the concept of quasienergy and time averaging are reported. As such, an efficient AO-driven algorithm is obtained by assigning specific Hermiticity and time...... reversal symmetry to the trial vectors used in the solution of the reduced response equations. The given implementation has a quite general structure and thereby allows the calculation of a wide range of second-order properties such as polarizabilities, magnetizabilities, as well as NMR parameters....
Relativistic and Non-relativistic Equations of Motion
Mangiarotti, L
1998-01-01
It is shown that any second order dynamic equation on a configuration space $X$ of non-relativistic time-dependent mechanics can be seen as a geodesic equation with respect to some (non-linear) connection on the tangent bundle $TX\\to X$ of relativistic velocities. Using this fact, the relationship between relativistic and non-relativistic equations of motion is studied.
Diameter structure modeling and the calculation of plantation volume of black poplar clones
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
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.
A systematic sequence of relativistic approximations.
Dyall, Kenneth G
2002-06-01
An approach to the development of a systematic sequence of relativistic approximations is reviewed. The approach depends on the atomically localized nature of relativistic effects, and is based on the normalized elimination of the small component in the matrix modified Dirac equation. Errors in the approximations are assessed relative to four-component Dirac-Hartree-Fock calculations or other reference points. Projection onto the positive energy states of the isolated atoms provides an approximation in which the energy-dependent parts of the matrices can be evaluated in separate atomic calculations and implemented in terms of two sets of contraction coefficients. The errors in this approximation are extremely small, of the order of 0.001 pm in bond lengths and tens of microhartrees in absolute energies. From this approximation it is possible to partition the atoms into relativistic and nonrelativistic groups and to treat the latter with the standard operators of nonrelativistic quantum mechanics. This partitioning is shared with the relativistic effective core potential approximation. For atoms in the second period, errors in the approximation are of the order of a few hundredths of a picometer in bond lengths and less than 1 kJ mol(-1) in dissociation energies; for atoms in the third period, errors are a few tenths of a picometer and a few kilojoule/mole, respectively. A third approximation for scalar relativistic effects replaces the relativistic two-electron integrals with the nonrelativistic integrals evaluated with the atomic Foldy-Wouthuysen coefficients as contraction coefficients. It is similar to the Douglas-Kroll-Hess approximation, and is accurate to about 0.1 pm and a few tenths of a kilojoule/mole. The integrals in all the approximations are no more complicated than the integrals in the full relativistic methods, and their derivatives are correspondingly easy to formulate and evaluate.
Particle Acceleration in Relativistic Jets Due to Weibel Instability
Nishikawa, K.-I.; Hardee, P.; Richardson, G.; Preece, R.; Sol, H.; Fishman, G. J.
2004-01-01
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 in the shocks are responsible for particle (electron, positron, and ion) acceleration. Using a three-dimensional relativistic electromagnetic particle code, we have investigated particle acceleration associated with a relativistic jet front propagating through an ambient plasma with and without initial magnetic fields. We find only small differences in the results between no ambient and weak ambient magnetic fields. Simulations show that the Weibel instability created in the collisionless shock front accelerates particles perpendicular and parallel to the jet propagation direction. While some Fermi acceleration may occur at the jet front, the majority of electron acceleration takes place behind the jet front and cannot be characterized as Fermi acceleration. 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.
Manson, G; Worden, K, E-mail: graeme.manson@sheffield.ac.u, E-mail: k.worden@sheffield.ac.u [Dynamics Research Group, Department of Mechanical Engineering, University of Sheffield, Mappin St, Sheffield S1 3JD (United Kingdom)
2009-08-01
Although a great deal of work has been carried out on structural dynamic systems under random excitation, there has been a comparatively small amount of this work concentrating on the calculation of the quantities commonly measured in structural dynamic tests. Among the existing work, the Volterra series, a means of predicting nonlinear system response for weakly nonlinear systems, has allowed the computation of various measurable quantities of interest for structural dynamics, including: auto- and cross-spectra, FRFs, coherences and higher-order spectra. These calculations are quite intensive and are typically only possible using computer algebra. A previous calculation by the authors for the coherence for a Duffing oscillator yielded results which showed some qualitatitive disagreement with numerical simulation; the object of the current paper is simply to extend the calculation in order to see if better agreement can be achieved.
Neff, Michael; Rauhut, Guntram
2014-02-01
Multidimensional potential energy surfaces obtained from explicitly correlated coupled-cluster calculations and further corrections for high-order correlation contributions, scalar relativistic effects and core-correlation energy contributions were generated in a fully automated fashion for the double-minimum benchmark systems OH3(+) and NH3. The black-box generation of the potentials is based on normal coordinates, which were used in the underlying multimode expansions of the potentials and the μ-tensor within the Watson operator. Normal coordinates are not the optimal choice for describing double-minimum potentials and the question remains if they can be used for accurate calculations at all. However, their unique definition is an appealing feature, which removes remaining errors in truncated potential expansions arising from different choices of curvilinear coordinate systems. Fully automated calculations are presented, which demonstrate, that the proposed scheme allows for the determination of energy levels and tunneling splittings as a routine application.
Tensile force correction calculation method for prestressed construction of tension structures
Xin ZHUO; Guo-fa ZHANG; Koichiro ISHIKAWA; Dao-an LOU
2008-01-01
Factors such as errors during the fabrication or construction of structural components and errors of calculation assumption or calculation methods,are very likely to cause serious deviation of many strings'actual prestressing forces from the designed values during tension structure construction or service period,and further to threaten the safety and reliability of the structure.Aiming at relatively large errors of the prestressing force of strings in a tension structure construction or service period,this paper proposes a new finite element method(FEM),the"tensile force correction calculation method".Based on the measured prestressing forces of the strings,this new method applies the structure from the zero prestressing force status approach to the measured prestressing force status for the first phase,and from the measured prestressing force status approach to the designed prestressing force status for the second phase.The construction tensile force correction value for each string can be obtained by multi-iteration with FEM.Using the results of calculation,the strings'tensile force correction by group and in batch will be methodic,simple and accurate.This new calculation method Can be applied to the prestressed correction construction simulation analysis for tension structures.
Photonic realization of the relativistic Kronig-Penney model and relativistic Tamm surface states
Longhi, Stefano
2011-01-01
Photonic analogues of the relativistic Kronig-Penney model and of relativistic surface Tamm states are proposed for light propagation in fibre Bragg gratings (FBGs) with phase defects. A periodic sequence of phase slips in the FBG realizes the relativistic Kronig-Penney model, the band structure of which being mapped into the spectral response of the FBG. For the semi-infinite FBG Tamm surface states can appear and can be visualized as narrow resonance peaks in the transmission spectrum of the grating.
MODY – calculation of ordered structures by symmetry-adapted functions
Białas Franciszek
2016-01-01
Full Text Available 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.
Ab-initio calculations of electronic structure and optical properties of TiAl alloy
Hussain, Altaf; Sikandar Hayat, Sardar; Choudhry, M. A.
2011-05-01
The electronic structures and optical properties of TiAl intermetallic alloy system are studied by the first-principle orthogonalized linear combination of atomic orbitals method. Results on the band structure, total and partial density of states, localization index, effective atomic charges, and optical conductivity are presented and discussed in detail. Total density of states spectra reveal that (near the Fermi level) the majority of the contribution is from Ti-3d states. The effective charge calculations show an average charge transfer of 0.52 electrons from Ti to Al in primitive cell calculations of TiAl alloy. On the other hand, calculations using supercell approach reveal an average charge transfer of 0.48 electrons from Ti to Al. The localization index calculations, of primitive cell as well as of supercell, show the presence of relatively localized states even above the Fermi level for this alloy. The calculated optical conductivity spectra of TiAl alloy are rich in structures, showing the highest peak at 5.73 eV for supercell calculations. Calculations of the imaginary part of the linear dielectric function show a prominent peak at 5.71 eV and a plateau in the range 1.1-3.5 eV.
N.Ghahramany; G.R.Boroun
2003-01-01
A calculation of the proton structure function F2(x,Q2) is reported with an approximation method that relates the reduced cross section derivative and the F2(x, Q2) scaling violation at low x by using quadratic form for the structure function. This quadratic form approximation method can be used to determine the structure function F2 (x, Q2) from the HERA reduced cross section data taken at low x. This new approach can determine the structure functions F2(x,Q2) with reasonable precision even for low x values which have not been investigated. We observe that the Q2 dependence is quadratic over the full kinematic covered range. To test the validity of our new determined structure functions, we find the gluon distribution function in the leading order approximation with our new calculation for the structure functions and compare them with the QCD parton distribution functions.
Prudnikov, V. V.; Prudnikov, P. V.; Romanovskiy, D. E.
2016-06-01
A Monte Carlo study of trilayer and spin-valve magnetic structures with giant magnetoresistance effects is carried out. The anisotropic Heisenberg model is used for description of magnetic properties of ultrathin ferromagnetic films forming these structures. The temperature and magnetic field dependences of magnetic characteristics are considered for ferromagnetic and antiferromagnetic configurations of these multilayer structures. The methodology for determination of the magnetoresistance by the Monte Carlo method is introduced; this permits us to calculate the magnetoresistance of multilayer structures for different thicknesses of the ferromagnetic films. The calculated temperature dependence of the magnetoresistance agrees very well with the experimental results measured for the Fe(0 0 1)-Cr(0 0 1) multilayer structure and CFAS-Ag-CFAS-IrMn spin-valve structure based on the half-metallic Heusler alloy Co2FeAl0.5Si0.5.
N. Ghahramany; G.R. Boroun
2003-01-01
A calculation of the proton structure function F2(x,Q2) is reported with an approximation method that relates the reduced cross section derivative and the F2(x, Q2) scaling violation at low x by using quadratic form for the structure function. This quadratic form approximation method can be used to determine the structure function F2 (x, Q2)from the HERA reduced cross section data taken at low x. This new approach can determine the structure functions F2(x,Q2) with reasonable precision even for low x values which have not been investigated. We observe that the Q2 dependence is quadratic over the full kinematic covered range. To test the validity of our new determined structure functions, wefind the gluon distribution function in the leading order approximation with our new calculation for the structure functions and compare them with the QCD parton distribution functions.
2015-12-10
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...202) 767-2601 Inverse thermal analyses of structural steel deep-penetration welds are presented. These analyses employ a methodology that is in terms of
Sloma, Michael F; Mathews, David H
2016-12-01
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. © 2016 Sloma and Mathews; Published by Cold Spring Harbor Laboratory Press for the RNA Society.
Glueball Masses in Relativistic Potential Model
Shpenik, A; Kis, J; Fekete, Yu
2000-01-01
The problem of glueball mass spectra using the relativistic Dirac equation is studied. Also the Breit-Fermi approach used to obtaining hyperfine splitting in glueballs. Our approach is based on the assumption, that the nature and the forces between two gluons are the short-range. We were to calculate the glueball masses with used screened potential.
Relativistic GLONASS and geodesy
Mazurova, E. M.; Kopeikin, S. M.; Karpik, A. P.
2016-12-01
GNSS technology is playing a major role in applications to civil, industrial and scientific areas. Nowadays, there are two fully functional GNSS: American GPS and Russian GLONASS. Their data processing algorithms have been historically based on the Newtonian theory of space and time with only a few relativistic effects taken into account as small corrections preventing the system from degradation on a fairly long time. Continuously growing accuracy of geodetic measurements and atomic clocks suggests reconsidering the overall approach to the GNSS theoretical model based on the Einstein theory of general relativity. This is essentially more challenging but fundamentally consistent theoretical approach to relativistic space geodesy. In this paper, we overview the basic principles of the relativistic GNSS model and explain the advantages of such a system for GLONASS and other positioning systems. Keywords: relativistic GLONASS, Einstein theory of general relativity.
Bliokh, Konstantin Y
2011-01-01
We consider the relativistic deformation of quantum waves and mechanical bodies carrying intrinsic angular momentum (AM). When observed in a moving reference frame, the centroid of the object undergoes an AM-dependent transverse shift. This is the relativistic analogue of the spin Hall effect, which occurs in free space without any external fields. Remarkably, the shifts of the geometric and energy centroids differ by a factor of 2, and both centroids are crucial for the correct Lorentz transformations of the AM tensor. We examine manifestations of the relativistic Hall effect in quantum vortices, mechanical flywheel, and discuss various fundamental aspects of the phenomenon. The perfect agreement of quantum and relativistic approaches allows applications at strikingly different scales: from elementary spinning particles, through classical light, to rotating black-holes.
Relativistic Binaries in Globular Clusters
Benacquista Matthew J.
2006-02-01
Full Text Available The galactic population of globular clusters are old, dense star systems, with a typical cluster containing 10^4 - 10^7 stars. As an old population of stars, globular clusters contain many collapsed and degenerate objects. As a dense population of stars, globular clusters are the scene of many interesting close dynamical interactions between stars. These dynamical interactions can alter the evolution of individual stars and can produce tight binary systems containing one or two compact objects. In this review, we discuss the theoretical models of globular cluster evolution and binary evolution, techniques for simulating this evolution which lead to relativistic binaries, and current and possible future observational evidence for this population. Globular cluster evolution will focus on the properties that boost the production of hard binary systems and on the tidal interactions of the galaxy with the cluster, which tend to alter the structure of the globular cluster with time. The interaction of the components of hard binary systems alters the evolution of both bodies and can lead to exotic objects. Direct N-body integrations and Fokker-Planck simulations of the evolution of globular clusters that incorporate tidal interactions and lead to predictions of relativistic binary populations are also discussed. We discuss the current observational evidence for cataclysmic variables, millisecond pulsars, and low-mass X-ray binaries as well as possible future detection of relativistic binaries with gravitational radiation.
Relativistic Binaries in Globular Clusters
Benacquista Matthew
2002-01-01
Full Text Available The galactic population of globular clusters are old, dense star systems, with a typical cluster containing $10^4 - 10^6$ stars. As an old population of stars, globular clusters contain many collapsed and degenerate objects. As a dense population of stars, globular clusters are the scene of many interesting close dynamical interactions between stars. These dynamical interactions can alter the evolution of individual stars and can produce tight binary systems containing one or two compact objects. In this review, we discuss the theoretical models of globular cluster evolution and binary evolution, techniques for simulating this evolution which lead to relativistic binaries, and current and possible future observational evidence for this population. Globular cluster evolution will focus on the properties that boost the production of hard binary systems and on the tidal interactions of the galaxy with the cluster, which tend to alter the structure of the globular cluster with time. The interaction of the components of hard binary systems alters the evolution of both bodies and can lead to exotic objects. Direct $N$-body integrations and Fokker--Planck simulations of the evolution of globular clusters that incorporate tidal interactions and lead to predictions of relativistic binary populations are also discussed. We discuss the current observational evidence for cataclysmic variables, millisecond pulsars, and low-mass X-ray binaries as well as possible future detection of relativistic binaries with gravitational radiation.
PACIAE 2.0: An Updated Parton and Hadron Cascade Model (Program) for Relativistic Nuclear Collisions
SA; Ben-hao; ZHOU; Dai-mei; YAN; Yu-liang; LI; Xiao-mei; FENG; Sheng-qing; DONG; Bao-guo; CAI; Xu
2012-01-01
<正>We have updated the parton and hadron cascade model PACIAE for the relativistic nuclear collisions, from based on JETSET 6.4 and PYTHIA 5.7, and referred to as PACIAE 2.0. The main physics concerning the stages of the parton initiation, parton rescattering, hadronization, and hadron rescattering were discussed. The structures of the programs were briefly explained. In addition, some calculated examples were compared with the experimental data. It turns out that this model (program) works well.
Electronic Structure Calculations for Heavy Elements: Radon (Z=86) and Francium (Z=87)
Koufos, Alexander; Papaconstantopoulos, Dimitrios
2010-03-01
Electronic structure calculations allow scientists to predict the properties of solids without the use of physical material. Although the ability to manipulate matter has improved dramatically within the past couple decades, some matter is still hard to study. Modern computers not only let us study this matter, but allow us to do it more quickly and just as accurately. The electronic structure of two rare and mostly unstudied elements, Radon (Z=86) and Francium (Z=87), has been calculated. The augmented plane wave (APW) method with local density approximation (LDA) functional as well as the linearized augmented plane wave (LAPW) method with both LDA and generalized gradient approximation (GGA) functionals were used to perform the calculations. Francium total energy calculations gave the fcc structure slightly below the bcc structure with a minimal energy difference of δE=0.33mRy. The difference found is consistent with other alkali metal total energy calculations which do not verify the bcc structure to be the ground state. Radon was predicted to be an insulator with a gap of 0.931 Ry similar to the other noble gases.
Xu, C.; Li, Q.; Liu, C. M.; Duan, M. Y.; Wang, H. K.
2016-05-01
First-principles calculations are employed to investigate the structural and elastic properties, formation enthalpies and chemical bonding features as well as hardness values of chromium tetraboride (CrB4) with different structures. The lattice parameters, Poisson’s ratio and B/G ratio are also derived. Our calculations indicate that the orthorhombic structure with Pnnm symmetry is the most energetically stable one for CrB4. Except for WB4P63/mmc structure with imaginary frequencies, another six new structures are investigated through the full phonon dispersion calculations. Their mechanical and thermodynamic stabilities are also studied by calculating the elastic constants and formation enthalpies. Our calculations show that the thermodynamic stabilities of all these CrB4 phases can be enhanced under high pressure. The large shear moduli, Young’s moduli and hardness values indicate that these CrB4 phases are potential hard materials. Analyses of the densities of states (DOSs) and electron localization functions (ELFs) provide further understandings of the chemical and physical properties of these CrB4 phases. It is observed that the large occupations and high strengths of the B-B covalent bonds are important for the stabilities, incompressibility and hardnesses of these CrB4 phases.
Exact Relativistic 'Antigravity' Propulsion
Felber, F 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.
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.
Relativistic quantum revivals.
Strange, P
2010-03-26
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.
First-principles calculations atomic structure and elastic properties of Ti-Nb alloys
Timoshevskii, A N; Ivasishin, O M
2011-01-01
Elastic properties of Ti based \\beta-alloy were studied by the method of the model structure first principle calculations. Concentrational dependence of Young modulus for the binary \\beta-alloy Ti-Nb was discovered. It is shown that peculiarities visible at 15-18% concentrations can be related to the different Nb atoms distribution. Detailed comparison of the calculation results with the measurement results was done. Young modulus for the set of the ordered structures with different Nb atoms location, which simulate triple \\beta-alloys Ti-29.7%Zr-18.5%Nb and Ti-51.8%Zr-18.5%Nb have been calculated. The results of these calculations allowed us to suggest the concentration region for single-phase ternary \\beta-phase alloys possessing low values of Young's modulus.
Band Structure Calculation of Si and Ge by Non-Local Empirical Pseudo-Potential Technique
CHEN Yong; RAVAIOLI Umberto
2005-01-01
In this paper, the princ iple of spatial nonlocal empirical pseudopotential and its detailed calculation procedure is presented. Consequently, this technique is employed to calculate the band structuresof Silicon and Germaniun. By comparing the results with photoemission experimental data, the validity and accuracy of this calculation are fully conformed for valence or conductance band,respectively. Thus it can be concluded that the spin-orbit Hamiltonian will only affect the energy band gap and another conductance or valence band structure. Therefore, this nonlocal approach without spin-orbit part is adequate for the device simulation of only one carrier transport such as metal oxide semiconductor field effect transistors (MOSFET)'s, and it can significantly reduce the complication of band structure calculation.
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.
General relativistic tidal heating for Moller pseudotensor
So, Lau Loi
2015-01-01
Thorne elucidated that the relativistic tidal heating is the same as the Newtonian theory. Moreover, Thorne also claimed that the tidal heating is independent of how one localizes gravitational energy and is unambiguously given by a certain formula. Purdue and Favata calculated the tidal heating for different classical pseudotensors including Moller and obtained the results all matched with the Newtonian perspective. After re-examined this Moller pseudotensor, we find that there does not exist any tidal heating value. Thus we claim that the relativistic tidal heating is pseudotensor independent under the condition that if the peusdotensor is a Freud typed superpotential.
Li, Xinting; Zhang, Xinyu; Qin, Jiaqian; Zhang, Suhong; Ning, Jinliang; Jing, Ran; Ma, Mingzhen; Liu, Riping
2014-11-01
The structural stability and mechanical properties of WC in WC-, MoC- and NaCl-type structures under high pressure are investigated systematically by first-principles calculations. The calculated equilibrium lattice constants at zero pressure agree well with available experimental and theoretical results. The formation enthalpy indicates that the most stable WC is in WC-type, then MoC-type finally NaCl-type. By the elastic stability criteria, it is predicted that the three structures are all mechanically stable. The elastic constants Cij, bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio ν of the three structures are studied in the pressure range from 0 to 100 GPa. Furthermore, by analyzing the B/G ratio, the brittle/ductile behavior under high pressure is assessed. Moreover, the elastic anisotropy of the three structures up to 100 GPa is also discussed in detail.
Calculation of response of Chinese hamster cells to ions based on track structure theory
LiuXiao－Wei; ZhangChun－Xiang
1997-01-01
Considering biological cells as single target two-hit detectors,an analytic formula to calculate the response of cells to ions is developed based on track structure theory.In the calculation,the splitting deposition energy between ion kill mode and γ kill mode is not used.The results of calculation are in agreement with the experimental data for response of Chinese hamster cells,whose response to γ rays can be described by the response function of single target two hit detector to ions.
Krisilov, A. V.; Lantsuzskaya, E. V.; Levina, A. M.
2017-01-01
Reduced ion mobility and scattering cross sections are calculated from experimentally obtained spectra of the ion mobility of linear aliphatic alcohols with carbon atom numbers from 2 to 9. A linear increase in the scattering cross sections as the molecular weight grows is found. According to the results from experiments and quantum chemical calculations, alcohol cluster ions do not form a compact structure. Neither are dipole moments compensated for during dimerization, in contrast to the aldehydes and ketones described earlier. It was concluded from ab initio calculations that charge delocalization in monomeric and dimeric ions of alcohols increases the dipole moment many times over.
The Diagnostics Of Hydrogen-Cesium Plasma Using Fully Relativistic Electron Impact Cross Sections
Priti, Priti; Dipti, Dipti; Gangwar, Reetesh; Srivastava, Rajesh
2016-10-01
Electron excitation cross-sections and rate coefficients have been calculated using fully relativistic distorted wave theory for several fine-structure transitions from the ground as well as excited states of cesium atom in the wide range of incident electron energy. These processes play dominant role in low pressure hydrogen-cesium plasma relevant to the negative ion based neutral beam injectors for the ITER project. The calculated cross-sections are used to construct a reliable collisional radiative (CR) model to characterize the hydrogen-cesium plasma. The calculated plasma parameters are compared with the available experimental and theoretical results.
A Relativistic Long-term Precession of the Earth
Tang, K.
2016-05-01
et al. (2003), they explain how to calculate the relativistic inertial torque, and discuss how to deal with different relativistic reference systems as well as various time scales and relativistic scalings. The geodetic precession and nutation are also taken into account in a natural way. This theory of Earth's rotation is consistent with General Relativity. This approach allows us to obtain the long-term precession of the Earth in a more rigorous relativistic framework. Our goal is to obtain the relativistic Earth's precession from -1 Myr to 1 Myr around J2000.0. The precession of the ecliptic is obtained by numerical integration as in most previous works. The precession of the equator, which is calculated with the relativistic theory of Earth's rotation as mentioned above, is also derived numerically. This part of work starts with a post-Newtonian rigid-multipole formalism that has been published by Klioner et al. (2003). Then the equations are integrated numerically, and the results are modified due to the effect of tidal dissipation. Approximations for the precession are derived and expressed in form of a linear term plus 20--30 periodic terms. Compared with P03, the difference is only several arcseconds in an interval of 2000 years around J2000.0. The results are consistent with other long-term precession theories. Finally, the relativistic effects of precession are analyzed. In this thesis, the models for the relativistic long-term precession of the Earth are given. Chapter 1 briefly introduces some historical background and the aim of our work. Chapters 2 to 5 give the way to calculate the precession in detail. Chapter 2 is about the structure of a quasi symplectic integrator which was developed by ourselves. According to our dynamical model of the solar system, the numerical integrator is based on the symplectic SABA4 scheme, and some tricks are used to treat the problems of tidal dissipation, close encounters, and round-off errors. The first-order post
Rayleigh-Brillouin spectrum in special relativistic hydrodynamics.
Garcia-Perciante, A L; Garcia-Colin, L S; Sandoval-Villalbazo, A
2009-06-01
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.
The Rayleigh-Brillouin Spectrum in Special Relativistic Hydrodynamics
García-Perciante, A L; 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 non-equilibrium 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 non-equilibrium thermodynamics. The answer will clearly require deeper examination of this problem.
Relativistic mean field description of cluster radioactivity
Bhagwat, A.; Gambhir, Y. K.
2005-01-01
Comprehensive investigations of the observed cluster radioactivity are carried out. First, the relativistic mean field (RMF) theory is employed for the calculations of the ground-state properties of relevant nuclei. The calculations reproduce the experiment well. The calculated RMF point densities are folded with the density-dependent M3Y nucleon-nucleon interaction to obtain the cluster-daughter interaction potential. This, along with the calculated and experimental Q values, is used in the WKB approximation for estimating the half-lives of the parent nuclei against cluster decay. The calculations qualitatively agree with the experiment. Sensitive dependence of the half-lives on Q values is explicitly demonstrated.
Project W-320, 241-C-106 sluicing civil/structural calculations, Volume 7
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.
Can Bohmian mechanics be made relativistic?
Dürr, Detlef; Goldstein, Sheldon; Norsen, Travis; Struyve, Ward; Zanghì, Nino
2014-02-08
In relativistic space-time, Bohmian theories can be formulated by introducing a privileged foliation of space-time. The introduction of such a foliation-as extra absolute space-time structure-would seem to imply a clear violation of Lorentz invariance, and thus a conflict with fundamental relativity. Here, we consider the possibility that, instead of positing it as extra structure, the required foliation could be covariantly determined by the wave function. We argue that this allows for the formulation of Bohmian theories that seem to qualify as fundamentally Lorentz invariant. We conclude with some discussion of whether or not they might also qualify as fundamentally relativistic.
Walg, S.; Achterberg, A.; Markoff, S.; Keppens, R.; Meliani, Z.
2013-01-01
Astrophysical jets reveal strong signs of radial structure. They suggest that the inner region of the jet, the jet spine, consists of a low-density, fast-moving gas, while the outer region of the jet consists of a more dense and slower moving gas, called the jet sheath. Moreover, if jets carry angul
Structure problems in the analog computation; Problemes de structure dans le calcul analogique
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.)
First-principles calculations of structure and high pressure phase transition in gallium nitride
Tan Li-Na; Hu Cui-E; Yu Bai-Ru; Chen Xiang-Rong
2007-01-01
The phase transitions of semiconductor GaN from the Wurtzite (WZ) structure and the zinc-blende (ZB) structure to the rocksalt (RS) structure are investigated by using the first-principles plane-wave pseudopotential density functional method combined with the ultrasoft pseudopotential scheme in the generalized gradient approximation (GGA)correction. It is found that the phase transitions from the WZ structure and the ZB structure to the RS structure occur at pressures of 46.1 GPa and 45.2 GPa, respectively. The lattice parameters, bulk moduli and their pressure derivatives of these structures of GaN are also calculated. Our results are consistent with available experimental and other theoretical results. The dependence of the normalized formula-unit volume V/Vo on pressure P is also successfully obtained.
Walg, S.; Achterberg, A.; Markoff, S.; Keppens, R.; Meliani, Z.
2013-08-01
Astrophysical jets reveal strong signs of radial structure. They suggest that the inner region of the jet, the jet spine, consists of a low-density, fast-moving gas, while the outer region of the jet consists of a more dense and slower moving gas, called the jet sheath. Moreover, if jets carry angular momentum, the resultant centrifugal forces lead to a radial stratification. Current observations are not able to fully resolve the radial structure, so little is known about its actual profile. We present three active galactic nuclei jet models in 2.5D of which two have been given a radial structure. The first model is a homogeneous jet, the only model that does not carry angular momentum; the second model is a spine-sheath jet with an isothermal equation of state; and the third jet model is a (piecewise) isochoric spine-sheath jet, with constant but different densities for jet spine and jet sheath. In this paper, we look at the effects of radial stratification on jet integrity, mixing between the different jet components and global morphology of the jet-head and surrounding cocoon. We consider steady jets that have been active for 23 Myr. All jets have developed the same number of strong internal shocks along their jet axis at the final time of simulation. These shocks arise when vortices are being shed by the jet-head. We find that all three jets maintain their stability all the way up to the jet-head. The isothermal jet maintains part of its structural integrity at the jet-head where the distinction between jet spine and jet sheath material can still be made. In this case, mixing between jet spine and jet sheath within the jet is fairly inefficient. The isochoric jet, on the other hand, loses its structural jet integrity fairly quickly after the jet is injected. At its jet-head, little structure is maintained and the central part of the jet predominantly consists of jet sheath material. In this case, jet spine and jet sheath material mix efficiently within the jet
Resistive Magnetohydrodynamic Simulations of Relativistic Magnetic Reconnection
Zenitani, Seiji; Hesse, Michael; Klimas, Alex
2010-01-01
Resistive relativistic magnetohydrodynamic (RRMHD) simulations are applied to investigate the system evolution of relativistic magnetic reconnection. A time-split Harten-Lan-van Leer method is employed. Under a localized resistivity, the system exhibits a fast reconnection jet with an Alfv enic Lorentz factor inside a narrow Petschek-type exhaust. Various shock structures are resolved in and around the plasmoid such as the post-plasmoid vertical shocks and the "diamond-chain" structure due to multiple shock reflections. Under a uniform resistivity, Sweet-Parker-type reconnection slowly evolves. Under a current-dependent resistivity, plasmoids are repeatedly formed in an elongated current sheet. It is concluded that the resistivity model is of critical importance for RRMHD modeling of relativistic magnetic reconnection.
Resistive Magnetohydrodynamic Simulations of Relativistic Magnetic Reconnection
Zenitani, Seiji; Klimas, Alex
2010-01-01
Resistive relativistic magnetohydrodynamic (RRMHD) simulations are applied to investigate the system evolution of relativistic magnetic reconnection. A time-split Harten--Lan--van Leer (HLL) method is employed. Under a localized resistivity, the system exhibits a fast reconnection jet with an Alfv\\'{e}nic Lorentz factor inside a narrow Petschek-type exhaust. Various shock structures are resolved in and around the plasmoid such as the post-plasmoid vertical shocks and the "diamond--chain" structure due to multiple shock reflections. Under a uniform resistivity, Sweet--Parker-type reconnection slowly evolves. Under a current-dependent resistivity, plasmoids are repeatedly formed in an elongated current sheet. It is concluded that the resistivity model is of critical importance for RRMHD modeling of relativistic magnetic reconnection.
Prudnikov, V. V.; Prudnikov, P. V.; Romanovskii, D. E.
2015-11-01
The Monte Carlo study of three-layer and spin-valve magnetic structures with giant magnetoresistance effects has been performed with the application of the Heisenberg anisotropic model to the description of the magnetic properties of thin ferromagnetic films. The dependences of the magnetic characteristics on the temperature and external magnetic field have been obtained for the ferromagnetic and antiferromagnetic configurations of these structures. A Monte Carlo method for determining the magnetoresistance coefficient has been developed. The magnetoresistance coefficient has been calculated for three-layer and spin-valve magnetic structures at various thicknesses of ferromagnetic films. It has been shown that the calculated temperature dependence of the magnetoresistance coefficient is in good agreement with experimental data obtained for the Fe(001)/Cr(001) multilayer structure and the CFAS/Ag/CFAS/IrMn spin valve based on the Co2FeAl0.5Si0.5 (CFAS) Heusler alloy.
Ab initio calculation of structure and thermodynamic properties of Zintl aluminide SrAl{sub 2}
Fu, Zhi-Jian [Chongqing Key Laboratory of Micro/Nano Materials Engineering and Technology, Chongqing (China); Chongqing Univ. of Arts and Sciences (China). School of Electrical and Electronic Engineering; China Academy of Engineering Physics (CAEP), Mianyang, Sichuan (China). National Key Lab. of Shock Wave and Detonation Physics; Jia, Li-Jun [Chongqing Univ. of Arts and Sciences Library (China); Xia, Ji-Hong; Tang, Ke; Li, Zhao-Hong [Chongqing Univ. of Arts and Sciences (China). School of Electrical and Electronic Engineering; Sun, Xiao-Wei [Lanzhou Jiaotong Univ. (China). School of Mathematics and Physics; Chen, Qi-Feng [China Academy of Engineering Physics (CAEP), Mianyang, Sichuan (China). National Key Lab. of Shock Wave and Detonation Physics
2015-07-01
The structural and thermodynamic properties of the orthorhombic and cubic structure SrAl{sub 2} at pressure and temperature are investigated by using the ab initio plane-wave pseudopotential density functional theory method within the generalised gradient approximation (GGA). The calculated lattice parameters are in agreement with the available experimental data and other theoretical results. The phase transition predicted takes place at 0.5 GPa from the orthorhombic to the cubic structure at zero temperature. The thermodynamic properties of the zinc-blende structure SrAl{sub 2} are calculated by the quasi-harmonic Debye model. The pressure-volume relationship and the variations in the thermal expansion a are obtained systematically in the pressure and temperature ranges of 0-5 GPa and 0-500 K, respectively.
Chaos and maps in relativistic rynamical systems
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.
Causal categories: relativistically interacting processes
Coecke, Bob
2011-01-01
A symmetric monoidal category naturally arises as the mathematical structure that organizes physical systems, processes, and composition thereof, both sequentially and in parallel. This structure admits a purely graphical calculus. This paper is concerned with the encoding of a fixed causal structure within a symmetric monoidal category: causal dependencies will correspond to topological connectedness in the graphical language. We show that correlations, either classical or quantum, force terminality of the tensor unit. We also show that well-definedness of the concept of a global state forces the monoidal product to be only partially defined, which in turn results in a relativistic covariance theorem. Except for these assumptions, at no stage do we assume anything more than purely compositional symmetric-monoidal categorical structure. We cast these two structural results in terms of a mathematical entity, which we call a `causal category'. We provide methods of constructing causal categories, and we study t...
Walg, S; Markoff, S; Keppens, R; Meliani, Z
2013-01-01
Current observations have shown that astrophysical jets reveal strong signs of radial structure. They suggest that the inner region of the jet, the jet spine, consists of a low-density, fast-moving gas, while the outer region of the jet consists of a more dense and slower moving gas, called the jet sheath. Moreover, if jets carry angular momentum, the resultant centrifugal forces lead to a radial stratification. Current observations are not able to fully resolve the radial structure, so little is known about its actual profile. We present three AGN jet models in $2.5D$ of which two have been given a radial structure. The first model is a homogeneous jet, the only model that doesn't carry angular momentum; the second model is a spine-sheath jet with an isothermal equation of state; and the third jet model is a (piecewise) isochoric spine-sheath jet, with constant but different densities for jet spine and jet sheath. In this paper, we look at the effects of radial stratification on jet integrity, mixing between...
Massive thin accretion discs: Pt. 1. Calculated spectra
Laor, Ari; Netzer, Hagai (Tel Aviv Univ. (Israel). Dept. of Physics and Astronomy; Tel Aviv Univ. (Israel). Wise Observatory)
1989-06-01
Detailed calculations are presented of the structure and the spectrum of massive, geometrically thin, 'bare' accretion discs. The calculations are for an {alpha}-disc, with various assumptions about the viscosity and full relativistic corrections. The radiative transfer equations are solved using the Eddington approximation for an atmosphere with a vertical temperature gradient. All significant sources of opacity, for T>10/sup 4/ K, are included, and all models are found to be optically thick throughout. (author).
Raman spectra and ab initio calculation of a structure of aqueous solutions of methanol
Hushvaktov, H. A.; Tukhvatullin, F. H.; Jumabaev, A.; Tashkenbaev, U. N.; Absanov, A. A.; Hudoyberdiev, B. G.; Kuyliev, B.
2017-03-01
Small amount of low molecular weight alcohols leads to appearance of some special properties of alcohol-water solutions. In the literature it is associated with structural changes in solution with changing concentration. However, the problem special properties and structure of solutions at low concentration of alcohol is not very clear. Accordingly, we carried out quantum-chemical calculations and experimental studies of aqueous solutions of methyl alcohol. The calculations performed for ten molecular alcohol-water mixtures showed that with a low concentration of methyl alcohol in water the solubility of alcohol is poor: the alcohol molecules are displaced from the water structure and should form a particular structure. Thus, with low concentration of alcohol in the aqueous solution there are two types of structures: the structure of water and the structure of alcohol that should lead to the presence of specific properties. At high concentration of alcohol the structure of water is destroyed and there is just the structure made of alcohol-water aggregates. This interpretation is consistent with the experimental data of Raman spectroscopy. The band of Csbnd O vibrations of alcohol is detected to be of complex character just in the region of the presence of specific properties. Formation of intermolecular H-bonds also complicates the Raman spectra of Osbnd H or O-D vibrations of pure alcohol: a non-coincidence of peak frequencies, a shift of the band towards low-frequency region, a strong broadening of the band.
Bannikov, V. V.; Shein, I. R.; Ivanovskii, A. L.
2010-05-01
First-principles FLAPW-GGA calculations for six possible polymorphs of ruthenium mononitride RuN indicate that the most stable structure is that of zinc blende rather than the rock salt structure recently reported for synthesized RuN samples. The elastic, electronic properties and the features of chemical bonds of zinc-blende RuN polymorph were investigated and discussed in detail.
Hyun-Kyung Chung; Per Jönsson; Alexander Kramida
2013-01-01
Atomic structure and transition probabilities are fundamental physical data required in many fields of science and technology. Atomic physics codes are freely available to other community users to generate atomic data for their interest, but the quality of these data is rarely verified. This special issue addresses estimation of uncertainties in atomic structure and transition probability calculations, and discusses methods and strategies to assess and ensure the quality of theoretical atomic...
Ghazzali, Mohamed; Khattab, Sherine A. N.; Elnakady, Yasser A.; Al-Mekhlafi, Fahd A.; Al-Farhan, Khalid; El-Faham, Ayman
2013-08-01
A series of naphthyl and tolyl sulfonate ester were synthesized and characterized by H NMR. X-ray single crystal diffraction experiments established the molecular structure of three new sulfonate esters derivatives, and spectral data agree with these in solution. The observed hydrogen bonding is discussed on the basis of crystal structural analyses and DFT/MP2 geometry optimization quantum calculations. Antimicrobial activities were screened for selected compounds against three human cancer cell lines and Mosquito Culex pipiens larvae.
First principles calculations of interlayer exchange coupling in bcc Fe/Cu/Fe structures
Kowalewski, M.; Heninrich, B. [Simon Fraser Univ., Burnaby, British Columbia (Canada); Schulthess, T.C.; Butler, W.H. [Oak Ridge National Lab., TN (United States)
1998-01-01
The authors report on theoretical calculations of interlayer exchange coupling between two Fe layers separated by a modified Cu spacer. These calculations were motivated by experimental investigations of similar structures by the SFU group. The multilayer structures of interest have the general form: Fe/Cu(k)/Fe and Fe/Cu(m)/X(1)/Cu(n)/Fe where X indicates one AL (atomic layer) of foreign atoms X (Cr, Ag, or Fe) and k, m, n represent the number of atomic layers of Cu. The purpose of the experimental and theoretical work was to determine the effect of modifying the pure Cu spacer by replacing the central Cu atomic layer with the atomic layer of foreign atoms X. The first principles calculation were performed using the Layer Korringa-Kohn-Rostoker (LKKR) method. The theoretical thickness dependence of the exchange coupling between two semi-infinite Fe layers was calculated for pure Cu spacer thicknesses in the range of 0 < k < 16. The effect of the foreign atoms X on the exchange coupling was investigated using the structure with 9 AL Cu spacer as a reference sample. The calculated changes in the exchange coupling are in qualitative agreement with experiment.
Rubin, Jacques
2014-01-01
Relativistic stereometric coordinates supplied by relativistic auto-locating positioning systems made up of four satellites supplemented by a fifth one are defined in addition to the well-known emission and reception coordinates. Such a constellation of five satellites defines a so-called relativistic localizing system. The determination of such systems is motivated by the need to not only locate (within a grid) users utilizing receivers but, more generally, to localize any spacetime event. The angles measured on the celestial spheres of the five satellites enter into the definition. Therefore, there are, up to scalings, intrinsic physical coordinates related to the underlying conformal structure of spacetime. Moreover, they indicate that spacetime must be endowed everywhere with a local projective geometry characteristic of a so-called generalized Cartan space locally modeled on four-dimensional, real projective space. The particular process of localization providing the relativistic stereometric coordinates...
Bhuyan, M.; Gupta, S. K. Patra Raj K.
2010-01-01
We have calculated the binding energy, root-mean-square radius and quadrupole deformation parameter for the recently synthesized superheavy element Z=117, using the axially deformed relativistic mean field (RMF) model. The calculation is extended to various isotopes of Z=117 element, strarting from A=286 till A=310. We predict almost spherical structures in the ground state for almost all the isotopes. A shape transition appears at about A=292 from prolate to a oblate shape structures of Z=11...
The relativistic consistent angular-momentum projected shell model study of the N=Z nucleus 52Fe
LI YanSong; LONG GuiLu
2009-01-01
The relativistic consistent angular-momentum projected shell model (RECAPS) is used in the study of the structure and electromagnetic transitions of the low-lying states in the N=Z nucleus 52Fe.The model calculations show a reasonably good agreement with the data.The backbending at 12+ is reproduced and the energy level structure suggests that neutron-proton interactions play important roles.
The relativistic consistent angular-momentum projected shell model study of the N=Z nucleus 52Fe
无
2009-01-01
The relativistic consistent angular-momentum projected shell model(ReCAPS) is used in the study of the structure and electromagnetic transitions of the low-lying states in the N=Z nucleus 52Fe.The model calculations show a reasonably good agreement with the data.The backbending at 12+ is reproduced and the energy level structure suggests that neutron-proton interactions play important roles.
Features of the Calculation Deployment Large Transformable Structures of Different Configurations
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.
Numerical Construction of Magnetosphere with Relativistic Two-fluid Plasma Flows
Kojima, Yasufumi
2009-01-01
We present a numerical model in which a cold pair plasma is ejected with relativistic speed through a polar cap region and flows almost radially outside the light cylinder. Stationary axisymmetric structures of electromagnetic fields and plasma flows are self-consistently calculated. In our model, motions of positively and negatively charged particles are assumed to be determined by electromagnetic forces and inertial terms, without pair creation and annihilation or radiation loss. The global electromagnetic fields are calculated by the Maxwell's equations for the plasma density and velocity, without using ideal MHD condition. Numerical result demonstrates the acceleration and deceleration of plasma due to parallel component of the electric fields. Numerical model is successfully constructed for weak magnetic fields or highly relativistic fluid velocity, i.e, kinetic energy dominated outflow. It is found that appropriate choices of boundary conditions and plasma injection model at the polar cap should be expl...
Importance of Relativistic Effects for Intermediate-Z Elements:Photoionization Process of Excited Na
HAN Xiao-Ying; WANG Xiao-Lu; VOKY Lan; FEAUTRIER Nicole; LI Jia-Ming
2007-01-01
Using a modified R-matrix code,the fine-structure-resolved partial photoionization cross sections of excited Na (Z=11)are calculated within the Breit-Pauli approximation.Our calculated energy levels of Na+ and Na are in good agreement with the experimental values within 1% and the branching ratios of the J-resolved partial cross sections are consistent with the recent measurements within the experimental uncertainties.The agreements are impossible to be obtained without adequately taking into account the relativistic effects and the electron correlations together.Therefore,even for the intermediate-Z elements(e.g.Na with Z=11),the relativistic effects(mainly the spjn-orbit interactions)should not be neglected.
Regularizing the molecular potential in electronic structure calculations. II. Many-body methods
Bischoff, Florian A., E-mail: florian.bischoff@hu-berlin.de [Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, 10099 Berlin (Germany)
2014-11-14
In Paper I of this series [F. A. Bischoff, “Regularizing the molecular potential in electronic structure calculations. I. SCF methods,” J. Chem. Phys. 141, 184105 (2014)] a regularized molecular Hamilton operator for electronic structure calculations was derived and its properties in SCF calculations were studied. The regularization was achieved using a correlation factor that models the electron-nuclear cusp. In the present study we extend the regularization to correlated methods, in particular the exact solution of the two-electron problem, as well as second-order many body perturbation theory. The nuclear and electronic correlation factors lead to computations with a smaller memory footprint because the singularities are removed from the working equations, which allows coarser grid resolution while maintaining the precision. Numerical examples are given.
Ab Initio Calculations for the BaTiO3 (001) Surface Structure
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.
LDA+ U calculation of structural and thermodynamic properties of Ce2O3
Zhu, Bo; Cheng, Yan; Niu, Zhen-Wei; Zhou, Meng; Gong, Min
2014-08-01
We investigated the structure and thermodynamic properties of the hexagonal Ce2O3 by using LDA+ U scheme in the frame of density functional theory (DFT), together with the quasi-harmonic Debye model. The obtained lattice constants, bulk modulus, and the insulating gap agree well with the available experimental data. We successfully yielded the temperature dependence of bulk modulus, volume, thermal expansion coefficient, Debye temperature, specific heat as well as the entropy at different U values. It is found that the introduction of the U value cannot only correct the calculation of the structure but also improve the accurate description of the thermodynamic properties of Ce2O3. When U = 6 eV the calculated volume (538 Bohr3) at 300 K agrees well with the experimental value (536 Bohr3). The calculated entropy curve becomes more and more close to the experimental curve with the increasing U value.
Simple waves in relativistic fluids.
Lyutikov, Maxim
2010-11-01
We consider the Riemann problem for relativistic flows of polytropic fluids and find relations for the flow characteristics. Evolution of physical quantities takes especially simple form for the case of cold magnetized plasmas. We find exact explicit analytical solutions for one-dimensional expansion of magnetized plasma into vacuum, valid for arbitrary magnetization. We also consider expansion into cold unmagnetized external medium both for stationary initial conditions and for initially moving plasma, as well as reflection of rarefaction wave from a wall. We also find self-similar structure of three-dimensional magnetized outflows into vacuum, valid close to the plasma-vacuum interface.
Observation of relativistic antihydrogen atoms
Blanford, Glenn Delfosse, Jr.
1997-09-01
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 production is outlined within. The cross section corresponds to the process where a high momentum antiproton causes e+e/sp- 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.
Isabella Natali Sora
2012-01-01
Full Text Available Quantum mechanics density functional calculations provided gas-phase electron distributions and proton affinities for several mono- and diaza[5]helicenes; computational results, together with experimental data concerning crystal structures and propensity to methylation of the nitrogen atom(s, provide a basis for designing azahelicene complexes with transition metal ions.
Kingan, Michael J.; Yang, Yi; Mace, Brian R.
2016-09-01
This paper concerns the prediction of sound transmission through a cylindrical structure. The problem considered is that of sound generated by a line source located exterior to a two-dimensional circular cylinder which produces sound waves which transmit through the cylinder to an internal medium. An analytical solution is presented for the case of sound transmission through a thin cylindrical shell, by modelling the shell response using the Flugge- Byrne-Lur'ye equations. This solution is then compared to calculations where the response of the cylinder is calculated using the Wave and Finite Element (WFE) method. The WFE method involves modelling a small segment of a structure using traditional finite element (FE) methods. The mass and stiffness matrices of the segment are then used to calculate the response of the structure to excitation by an acoustic field. The WFE approach for calculating sound transmission is validated by comparison with the analytic solution. Formulating analytic solutions for more complicated structures can be cumbersome whereas using a numerical technique, such as the WFE method, is relatively straightforward.
Ab initio calculations on the structure of pyridine in its lowest triplet state
Buma, W.J.; Groenen, E.J.J.; Schmidt, J.
1990-01-01
Recently we have experimentally shown that pyridine-d5, as a guest in a single crystal of benzene-d6, adopts a boatlike structure upon excitation into the lowest triplet state T0. Here MRDCI ab initio calculations are presented that reveal that the observed nonplanarity of the molecule is not caused
Deibele, C. E. [Univ. of Wisconsin, Madison, WI (United States)
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.
Failure of relativistic codes in the non-relativistic limit: the role of Brillouin configurations
Indelicato, P J; Desclaux, J P
2004-01-01
In the present letter we solve a long standing problem with relativistic calculations done with the widely used Multi-Configuration Dirac-Fock Method. We show, using Relativistic Many-Body Perturbation Theory (RMBPT), how even for relatively high-$Z$, relaxation or correlation causes the non-relativistic limit of states of different total angular momentum but identical orbital angular momentum to have different energies. We identify the role of single excitations obeying to Brillouin's theorem in this problem. We show that with large scale calculations in which this problem is properly treated, we can reproduce very accurately recent high-precision measurements in F-like Ar, and turn then into precise test of QED
Structures, phase transitions, and magnetic properties of C o3Si from first-principles calculations
Zhao, Xin; Yu, Shu; Wu, Shunqing; Nguyen, Manh Cuong; Wang, Cai-Zhuang; Ho, Kai-Ming
2017-07-01
C o3Si was recently reported to exhibit remarkable magnetic properties in the nanoparticle form [B. Balasubramanian et al., Appl. Phys. Lett. 108, 152406 (2016)], 10.1063/1.4945987, yet better understanding of this material should be promoted. Here we report a study on the crystal structures of C o3Si using an adaptive genetic algorithm and discuss its electronic and magnetic properties from first-principles calculations. Several competing phases of C o3Si have been revealed from our calculations. We show that the hexagonal C o3Si structure reported in experiments has lower energy in the nonmagnetic state than in the ferromagnetic state at zero temperature. The ferromagnetic state of the hexagonal structure is dynamically unstable with imaginary phonon modes and transforms into a new orthorhombic structure, which is confirmed by our structure searches to have the lowest energy for both C o3Si and C o3Ge . Magnetic properties of the experimental hexagonal structure and the lowest-energy structures obtained from our structure searches are investigated in detail.
Particle energisation in a collapsing magnetic trap model: the relativistic regime
Oskoui, Solmaz Eradat
2014-01-01
In solar flares, a large number of charged particles is accelerated to high energies. By which physical processes this is achieved is one of the main open problems in solar physics. It has been suggested that during a flare, regions of the rapidly relaxing magnetic field can form a collapsing magnetic trap (CMT) and that this trap may contribute to particle energisation.} In this Research Note we focus on a particular analytical CMT model based on kinematic magnetohydrodynamics. Previous investigations of particle acceleration for this CMT model focused on the non-relativistic energy regime. It is the specific aim of this Research Note to extend the previous work to relativistic particle energies. Particle orbits were calculated numerically using the relativistic guiding centre equations. We also calculated particle orbits using the non-relativistic guiding centre equations for comparison. For mildly relativistic energies the relativistic and non-relativistic particle orbits mainly agree well, but clear devia...
Ying, Chun; Zhao, Erjun; Lin, Lin; Hou, Qingyu
2014-10-01
The structural determination, thermodynamic, mechanical, dynamic and electronic properties of 4d transitional metal diborides MB2 (M = Y-Ag) are systematically investigated by first-principles within the density functional theory (DFT). For each diboride, five structures are considered, i.e. AlB2-, ReB2-, OsB2-, MoB2- and WB2-type structures. The calculated lattice parameters are in good agreement with the previously theoretical and experimental studies. The formation enthalpy increases from YB2 to AgB2 in AlB2-type structure (similar to MoB2- and WB2-type). While the formation enthalpy decreases from YB2 to MoB2, reached minimum value to TcB2, and then increases gradually in ReB2-type structure (similar to OsB2-type), which is consistent with the results of the calculated density of states. The structural stability of these materials relates mainly on electronegative of metals, boron structure and bond characters. Among the considered structures, TcB2-ReB2 (TcB2-ReB2 represents TcB2 in ReB2-type structure, the same hereinafter) has the largest shear modulus (248 GPa), and is the hardest compound. The number of electrons transferred from metals to boron atoms and the calculated densities of states (DOS) indicate that each diboride is a complex mixture of metallic, ionic and covalent characteristics. Trends are discussed.
Improved reliability, accuracy and quality in automated NMR structure calculation with ARIA
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.
Structural uncertainty in air mass factor calculation for NO2 and HCHO satellite retrievals
Lorente, Alba; Folkert Boersma, K.; Yu, Huan; Dörner, Steffen; Hilboll, Andreas; Richter, Andreas; Liu, Mengyao; Lamsal, Lok N.; Barkley, Michael; De Smedt, Isabelle; Van Roozendael, Michel; Wang, Yang; Wagner, Thomas; Beirle, Steffen; Lin, Jin-Tai; Krotkov, Nickolay; Stammes, Piet; Wang, Ping; Eskes, Henk J.; Krol, Maarten
2017-03-01
Air mass factor (AMF) calculation is the largest source of uncertainty in NO2 and HCHO satellite retrievals in situations with enhanced trace gas concentrations in the lower troposphere. Structural uncertainty arises when different retrieval methodologies are applied within the scientific community to the same satellite observations. Here, we address the issue of AMF structural uncertainty via a detailed comparison of AMF calculation methods that are structurally different between seven retrieval groups for measurements from the Ozone Monitoring Instrument (OMI). We estimate the escalation of structural uncertainty in every sub-step of the AMF calculation process. This goes beyond the algorithm uncertainty estimates provided in state-of-the-art retrievals, which address the theoretical propagation of uncertainties for one particular retrieval algorithm only. We find that top-of-atmosphere reflectances simulated by four radiative transfer models (RTMs) (DAK, McArtim, SCIATRAN and VLIDORT) agree within 1.5 %. We find that different retrieval groups agree well in the calculations of altitude resolved AMFs from different RTMs (to within 3 %), and in the tropospheric AMFs (to within 6 %) as long as identical ancillary data (surface albedo, terrain height, cloud parameters and trace gas profile) and cloud and aerosol correction procedures are being used. Structural uncertainty increases sharply when retrieval groups use their preference for ancillary data, cloud and aerosol correction. On average, we estimate the AMF structural uncertainty to be 42 % over polluted regions and 31 % over unpolluted regions, mostly driven by substantial differences in the a priori trace gas profiles, surface albedo and cloud parameters. Sensitivity studies for one particular algorithm indicate that different cloud correction approaches result in substantial AMF differences in polluted conditions (5 to 40 % depending on cloud fraction and cloud pressure, and 11 % on average) even for low
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
Local structure information by EXAFS analysis using two algorithms for Fourier transform calculation
Aldea, N; Pintea, S; Rednic, V [National Institute for Research and Development of Isotopic and Molecular Technologies, 65-103 Donath, 400293 Cluj-Napoca (Romania); Matei, F [University of Agricultural Sciences and Veterinary Medicine, 3-5 Calea Manastur, 400372 Cluj-Napoca (Romania); Hu Tiandou; Xie Yaning, E-mail: nicolae.aldea@itim-cj.r [Beijing Synchrotron Radiation Facilities of Beijing Electron Positron Collider National Laboratory (China)
2009-08-01
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{sub 3}O{sub 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.
Electronic structure calculations of rare-earth intermetallic compound YAg using ab initio methods
(S).U(g)ur; G.U(g)ur; F.Soyalp; R.Ellialtio(g)lu
2009-01-01
The structural,elastic and electronic properties of YAg-B2(CsC1) were investigated using the first-principles calculations.The energy band structure and the density of states were studied in detail,including partial density of states (PDOS),in order to identify the character of each band.The structural parameters (lattice constant,bulk modulus,pressure derivative of bulk modulus) and elastic constants were also obtained.The results were consistent with the experimental data available in the literature,as well as other theoretical results.
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...
Relativistic Quantum Communication
Hosler, Dominic
2013-01-01
In this Ph.D. thesis, I investigate the communication abilities of non-inertial observers and the precision to which they can measure parametrized states. I introduce relativistic quantum field theory with field quantisation, and the definition and transformations of mode functions in Minkowski, Schwarzschild and Rindler spaces. I introduce information theory by discussing the nature of information, defining the entropic information measures, and highlighting the differences between classical and quantum information. I review the field of relativistic quantum information. We investigate the communication abilities of an inertial observer to a relativistic observer hovering above a Schwarzschild black hole, using the Rindler approximation. We compare both classical communication and quantum entanglement generation of the state merging protocol, for both the single and dual rail encodings. We find that while classical communication remains finite right up to the horizon, the quantum entanglement generation tend...
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...
Liu, X.X.; Liu, L.Z. [Key Laboratory of Modern Acoustics, MOE, Institute of Acoustics and Collaborative Innovation Center of Advanced Microstructures, National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093 (China); Wu, X.L., E-mail: hkxlwu@nju.edu.cn [Key Laboratory of Modern Acoustics, MOE, Institute of Acoustics and Collaborative Innovation Center of Advanced Microstructures, National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093 (China); Department of Physics, NingBo University, NingBo 315301 (China); Chu, Paul K. [Department of Physics and Materials Science, City University of Hong Kong, Tat Chee Avenue, Kowloon, Hong Kong (China)
2015-07-03
The defect states and optical absorption enhancement induced by twin boundaries in silicon are investigated by first-principle calculation. The defect states in the forbidden bands are identified and based on the established electronic structures, the dielectric functions and absorption coefficients are derived. An important result of our calculations is that visible light absorption by the twinning configuration is enhanced significantly, indicating that twinning structures possibly play an important role in silicon-based photovoltaic devices. - Highlights: • Defect states and optical absorption enhancement induced by twin boundaries in silicon are investigated theoretically. • Dielectric functions and absorption coefficients are derived. • Enhanced visible light absorption by the twinning configuration is demonstrated. • Twinning structures play an important role in silicon-based photovoltaic devices.
Takaba, Hiromitsu; Kimura, Shou; Alam, Md. Khorshed
2017-03-01
Durability of organo-lead halide perovskite are important issue for its practical application in a solar cells. In this study, using density functional theory (DFT) and molecular dynamics, we theoretically investigated a crystal structure, electronic structure, and ionic diffusivity of the partially substituted cubic MA0.5X0.5PbI3 (MA = CH3NH3+, X = NH4+ or (NH2)2CH+ or Cs+). Our calculation results indicate that a partial substitution of MA induces a lattice distortion, resulting in preventing MA or X from the diffusion between A sites in the perovskite. DFT calculations show that electronic structures of the investigated partially substituted perovskites were similar with that of MAPbI3, while their bandgaps slightly decrease compared to that of MAPbI3. Our results mean that partial substitution in halide perovskite is effective technique to suppress diffusion of intrinsic ions and tune the band gap.
Handbook of relativistic quantum chemistry
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.
Band Structure and Optical Properties of Kesterite Type Compounds: first principle calculations
Palaz, S.; Unver, H.; Ugur, G.; Mamedov, A. M.; Ozbay, E.
2017-02-01
In present work, our research is mainly focused on the electronic structures, optical and magnetic properties of Cu2FeSnZ4 (Z = S, Se) compounds by using ab initio calculations within the generalized gradient approximation (GGA). The calculations are performed by using the Vienna ab-initio simulation package (VASP) based on the density functional theory. The band structure of the Cu2FeSnZ4 ( Z = S, Se) compounds for majority spin (spin-up) and minority spin (spin-down) were calculated. It is seen that for these compounds, the majority spin states cross the Fermi level and thus have the metallic character, while the minority spin states open the band gaps around the Fermi level and thus have the narrow-band semiconducting nature. For better understanding of the electronic states, the total and partial density of states were calculated, too. The real and imaginary parts of dielectric functions and hence the optical functions such as energy-loss function, the effective number of valance electrons and the effective optical dielectric constant for Cu2FeSnZ4 (Z = S, Se) compounds were also calculated.
Relativistic neoclassical radial fluxes in the 1/nu regime
Marushchenko, I; Marushchenko, N B
2013-01-01
The radial neoclassical fluxes of electrons in the 1/nu-regime are calculated with relativistic effects taken into account and compared with those in the non-relativistic approach. The treatment is based on the relativistic drift-kinetic equation with the thermodynamic equilibrium given by the relativistic J\\"uttner-Maxwellian distribution function. It is found that for the range of fusion temperatures, T_e < 100 keV, the relativistic effects produce a reduction of the radial fluxes which does not exceed 10%. This rather small effect is a consequence of the non-monotonic temperature dependence of the relativistic correction caused by two counteracting factors: a reduction of the contribution from the bulk and a significant broadening with the temperature growth of the energy range of electrons contributing to transport. The relativistic formulation for the radial fluxes given in this paper is expressed in terms a set of relativistic thermodynamic forces which is not identical to the canonical set since it ...