Calculation of electronic density of states using a self-consistent cluster-Bethe-lattice method

The electronic density of states for a periodic crystal is calculated by embedding a cluster of atoms in a Bethe-lattice medium. The structure of the Bethe-lattice Hamiltonian is determined by self-consistency requirements. The results for the density of states using this self-consistent cluster-Bethe-lattice method show excellent agreement with the exact density of states and significant improvement over previous calculations using the cluster-Bethe-lattice approach.     

A theory of vibrations of solid solutions with inclusion of the cluster effects: Non-self-consistent and self-consistent approximations

A theory of vibrational spectra of solid solutions proposed by the author has been developed, in which a cluster of n cells statistically filled with impurity atoms is used as a phonon scattering unit. The calculation of vibrational spectra of a disordered linear chain in the generalized non-self-consistent approximation has demonstrated a strong dependence of the spectrum on the number n. For n = 6, the calculated spectrum is in an excellent agreement with the result of the computer experiment performed by Dean for a chain of 8000 atoms. The maximum number of impurities in the cluster to be considered depends on the magnitude of the initial damping (in real crystals, it is damping due to anharmonicity). The spectrum has also been calculated in the generalized self-consistent approximation. This calculation gives a smeared structureless curve, which absolutely does not agree either with the theoretical calculation in the non-self-consistent approximation or with the results obtained by Dean. This means that the generalized self-consistent approximation overestimates the weight of the incoherent scattering processes, which leads to averaging of the phases. The spectrum of a three-dimensional solid solution is calculated using a simple model of the crystal.     

Calculation of gauge couplings and compact circumferences from self-consistent dimensional reduction

We consider a system of gravity plus free massless matter fields in 4 + N dimensions, and look for solutions in which N dimensions form a compact curved manifold, with the energy-momentum tensor responsible for the curvature produced by quantum fluctuations in the matter fields. For manifolds of sufficient symmetry (including spheres, CP^N, and manifolds of simple Lie groups) the metric depends on only a single multiplicative parameter ?², and the field equations reduce to an algebraic equation for ?, involving the potential of the matter fields in the metric of the manifold. With a large number of species of matter fields, the manifold will be larger than the Planck length, and the potential can be calculated using just one-loop graphs. In odd dimensions these are finite, and give a potential of form C_N/?⁴. Also there are induced Yang-Mills and Einstein-Hilbert terms in the effective 4-dimensional action, proportional to additional numerical coefficients, D_N and E_N. General formulas are given for the gauge coupling g² in terms of C_N and D_N, and the ratio ?²/8πG in terms of C_N and E_N. Numerical values for C_N, D_N, and E_N are obtained for scalar and spinor fields on spheres of odd dimensionality N. It is found that the potential, g² and ?²/8πG can all be positive but only when the compact manifold has N = 3 + 4 k dimensions. (The positivity of the potential is needed for stability of the sphere against uniform dilations or contractions). In this case, solutions exist either for spinor fields alone or for suitable mixes of spinor and scalar fields provided the ratio of the number of scalar fields to the number of fermion fields is not too large. Numerical values of the O(N + 1) gauge couplings and 8φG/?² are calculated for illustrative values of the numbers of spinor fields. It turns out that large numbers of matter fields are needed to make these parameters reasonably small.     

Calculation of cladding modes using both two layer and three layer geometry in LPFG

In this paper we have calculated cladding modes of long period fiber grating. We have calculated cladding modes using both two layer (Graphical solution method) geometry and three layer geometry proposed by Erdogan. We have compared both these techniques, discussed the limitations of Graphical solution method and benefits of three layer geometry.     

Calculation of properties of the ozone molecule by the multiconfigurational self-consistent field method

For the ground state of the ozone molecule, by using the multiconfigurational self-consistent field method, we calculated the electric and magnetic properties — quadrupole moment, polarizability, tensor of magnetic susceptibility, nuclear quadrupole interaction constant, and the rotational g-factor. Qualitative agreement between the calculated parameters and experimental values was obtained. The tensors of chemical shielding in the spectrum of the nuclear magnetic resonance for the ¹⁷O isotopes have also been predicted (without allowance for the contribution made by the spin of the electrons). __________ Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 72, No. 6, pp. 713–716, November–December, 2005.     

Dose uncertainties for large solar particle events: input spectra variability and human geometry approximations.

The true uncertainties in estimates of body organ absorbed dose and dose equivalent, from exposures of interplanetary astronauts to large solar particle events (SPEs), are essentially unknown. Variations in models used to parameterize SPE proton spectra for input into space radiation transport and shielding computer codes can result in uncertainty about the reliability of dose predictions for these events. Also, different radiation transport codes and their input databases can yield significant differences in dose predictions, even for the same input spectra. Different results may also be obtained for the same input spectra and transport codes if different spacecraft and body self-shielding distributions are assumed. Heretofore there have been no systematic investigations of the variations in dose and dose equivalent resulting from these assumptions and models. In this work we present a study of the variability in predictions of organ dose and dose equivalent arising from the use of different parameters to represent the same incident SPE proton data and from the use of equivalent sphere approximations to represent human body geometry. The study uses the BRYNTRN space radiation transport code to calculate dose and dose equivalent for the skin, ocular lens and bone marrow using the October 1989 SPE as a model event. Comparisons of organ dose and dose equivalent, obtained with a realistic human geometry model and with the oft-used equivalent sphere approximation, are also made. It is demonstrated that variations of 30-40% in organ dose and dose equivalent are obtained for slight variations in spectral fitting parameters obtained when various data points are included or excluded from the fitting procedure. It is further demonstrated that extrapolating spectra from low energy (< or = 30 MeV) proton fluence measurements, rather than using fluence data extending out to 100 MeV results in dose and dose equivalent predictions that are underestimated by factors as large as 2-3. Finally, it is also demonstrated that the use of equivalent sphere approximations to represent body organ self-shielding distributions results in organ doses and dose equivalent predictions that are 2-3 times larger than values obtained with anthropomorphic shielding configurations.     

Coupled nonequilibrium growth equations: self-consistent mode coupling using vertex renormalization

We find that studying the simplest of the coupled nonequilibrium growth equations of Barabasi by self-consistent mode coupling requires the use of dressed vertices. Using the vertex renormalization, we find a roughening exponent which already in the leading order is quite close to the numerical value.     

Electrodynamic analysis of reflector antennas using a self-consistent method

The electrodynamic analysis of reflector antennas (RAs) is performed with the aid of a self-consistent method. The mathematical model of such antennas is reduced to a system of 2D hypersingular integral equations. By way of example, an RA with a reflector that represents a parabolic cylinder is analyzed. The directional pattern of the antenna and the current-density distributions on the surfaces of the reflector and feed are presented.     

Calculation by plane wave Born approximations of electron-impact ionization of silver and copper

The plane wave Born approximation is used to calculate total electron impact ionization cross section of silver and copper. Wavefunctions of the target and residual ions were modeled by non orthogonal Hartree-Fock and Dirac-Fock orbitals. The wave functions of the atom and residual ion are calculated with allowance for relaxation effects. The one-electron wavefunction of the continuous spectrum for the ejected electron is obtained using single-configuration Hartree-Fock and Dirac-Fock method. The orthogonalization of the ejected electron wave functions to all occupied orbitals of the target atom is performed. Results of calculations are compared to available experimental measurements and theoretical calculations performed by non relativistic one-electron PWBA, where the ejected electrons is modeled by the hydrogenic Coulomb wave function.     

Calculation of effective diffusion coefficient in even approximations of the surface pseudo source method

The preference of even approximations of the surface pseudo source method for calculation of the diffusion coefficient is substantiated. The homogenization limit for the G ₀ approximation in the case of the cell size tending to zero is analytically proved.     

钇小团簇的结构和电离势的计算

采用密度泛函DFT中的B3LYP方法，选择LANL2DZ双ζ基组，优化并得到了Y_n=(n=2—8)小团簇的基态平衡结构，同时计算出其电离势.结果表明，钇原子之间形成团簇最稳定的结构是倾向于平均配位数最大，其电离势没有“奇-偶”振荡或“幻数”效应，表明Y_n团簇光致电离开始主要发生在Y原子局域化的4d轨道上的电子而不是在5s上.对Tomasz提出的钇团簇电离势的解析式进行合理地修正，修正后电离势解析式的计算值与实验值更接近. 关键词： Y团簇 密度泛函 平衡几何结构 电离势     

Influence of geometry model approximations on Geant4 simulation results of the Columbus/ISS radiation environment

The influence of geometry model approximations on Geant4 Monte Carlo simulation results of the radiation environment on-board the Columbus module of the International Space Station (ISS) has been investigated. Three geometry models of Columbus with different levels of detail and a geometry model of ISS have been developed. These geometries have been used for Geant4 simulations of the radiation environment inside Columbus induced by trapped protons and Galactic Cosmic Ray protons. Simulated dose rates and particle spectra on-board Columbus for each of the three Columbus models, with or without the ISS geometry model included, are presented and compared.From comparisons of simulated dose rates and particle spectra for the three different geometry models it was found that the most detailed geometry model (750 volumes) produced results similar to a much less detailed model (23 volumes). The most detailed geometry model was concluded to be a sufficiently detailed approximation of the physical Columbus for the purpose of proton induced space radiation studies. The simulated dose rates are compatible with measurements on-board the ISS. The simulation results also show that an increase in shielding thickness decreases the simulated dose rate induced by trapped protons. For Galactic Cosmic Ray protons the dose rate remains unchanged or is slightly increased.     

Control of implicit chaotic maps using nonlinear approximations

The technique of using nonlinear approximations to design controllers for chaotic dynamical systems introduced by Yagasaki and Uozumi is extended in order to enable it to be used to design controllers for chaotic dynamical systems that are described by implicit maps and is then used to control the well-known bouncing ball system without recourse to the high-bounce approximation. (c) 2000 American Institute of Physics.     

Calculation of higher-order approximations of the coefficients of the Herman-Wallis factor. Test for hydrogen halides

The higher-order approximations of the perturbation theory for the Herman-Wallis factor, which describes the effect of the vibrational-rotational interaction on the matrix elements of dipole moments of diatomic molecules, are calculated within the formalism of quantum number polynomials. An algorithm for taking into account higher orders of the perturbation theory for calculating random coefficients is found; the algorithm has a better convergence than previous theoretical methods. As applied to hydrogen halides, the results obtained agree well with current experimental data.     

Monte Carlo simulation of supercooled liquids using a self-consistent local temperature

We combine Creutz energy conservation with Kawasaki spin exchange to simulate the microcanonical dynamics of a system of interacting particles. Relaxation occurs via Glauber spin-flip activation using a self-consistent temperature. Heterogeneity in the dynamics comes from finite-size constraints on the spin exchange that yield a distribution of correlated regions. The simulation produces a high-frequency response that can be identified with the boson peak, and a lower-frequency peak that contains non-Debye relaxation and non-Arrhenius activation, similar to the primary response of supercooled liquids.     

Study of stress localisation in polycrystalline grains using self-consistent modelling and neutron diffraction

The time-of-flight neutron diffraction technique and the elastoplastic self-consistent model were used to study the behaviour of single and multi-phase materials. Critical resolved shear stresses and hardening parameters in austenitic and austenitic–ferritic steels were found by analysing the evolution of the lattice strains measured during tensile tests. Special attention was paid to the changes of the grain stresses occurring due to transition from elastic to plastic deformation. Using a new method of data analysis, the variation of the stress localisation tensor as a function of macrostress was measured. The experimental results were successfully compared with model predictions for both phases of the duplex steel and also for the austenitic sample.     

Calculations of homogeneous nonlinear film transmittivity using a self-consistent linearizing method

A stable iterative method for solving the nonlinear boundary value problem at nonlinear homogeneous film geometries is presented. The principle of consistency between field power and wavenumber is utilized and the resulting bistable and filtering behavior is investigated.