An iterative solution of the rough-surface scattering problem

Abstract

An iterative solution to the problem of scattering from a one-dimensional rough surface is obtained for the Dirichlet boundary condition. The advantages of this method are that bounds for convergence of the solution can be established and that the solution may readily be iterated to sufficiently high order in the interaction to examine the rate at which it converges. Absolute convergence of the iterative solution is also a sufficient condition for the convergence of the operator expansion method for surfaces on which the slope is everywhere less than unity. A numerical example of scattering from an echelette grating is considered, and bounds for convergence established. It is found that for scattering from such surfaces the rate at which the iterative solution converges decreases as the surface slope is increased. Corresponding results are found for the operator expansion method.     

On a cluster expansion for lattice spin systems: A finite-size condition for the convergence

A study is made of the statistical mechanics of classical lattice spin systems with finite-range interactions in two dimensions. By means of a decimation procedure, a finite-size condition is given for the convergence of a cluster expansion that is believed to be useful for treating the range of temperature between the critical oneT _c and the estimated thresholdT ₀ of convergence of the usual high-temperature expansion.     

Variational calculation of some S-states of Coulomb three-body systems

A generalized Hylleraas-type basis set with three nonlinear parameters is proposed to study three-body systems interacting via coulomb forces within the framework of non-relativistic quantum mechanics. This basis set improves the rate of convergence with respect to previous ones, specially for non-symmetric systems and excited states of two electron atoms. Accurate binding energies and other properties for S-states of helium-like ions, muonic molecules and the positronium negative ion are reported. Received 21 July 2000 and Received in final form 4 October 2000     

Magnetic octopole contributions to the ‘pseudo-contact’ chemical shift

Magnetic multipole contributions to the neighbour-anisotropy or ‘pseudo-contact’ shift are examined theoretically. Truncation of the multipolar expansion of the nuclear magnetic shielding at the dipolar terms is shown to be satisfactory for shift reagents relying on paramagnetic anisotropy in metal ions. However, this procedure is unreliable for benzene and macrocyclic shift reagents such as porphyrins. For molecules of this type, the ratio of the octopolar to the dipolar shielding is in the order of a ²/R ² where a is the ‘ molecular radius ’ and R the distance between the centre of the ring system and the nucleus of interest.     

Polymer Gas Approach to N-Body Lattice Systems

We give a simple proof, based only on combinatorial arguments, of the Kotecký–Preiss condition for the convergence of the cluster expansion. Then we consider spin systems with long-range N-body interactions. We prove directly, using the polymer gas representation, that the pressure may be written in terms of an absolutely convergent series uniformly in the volume when the interaction is summable in a suitable sense. We also give an estimate of this radius of convergence. In order to get the proof we use a method introduced by Cassandro and Olivieri in the early 1980s. We apply this method to various concrete examples.     

Non-partial-wave Coulomb-Born theory for the excitation of many-electron atomic ions II: Numerical description and application

A non-partial-wave Coulomb-Born theory is recently formulated to treat the excitation of many-electron atomic ions for impact by an arbitrary charged particle [Y.B. Duan et al., Phys. Rev. A 56, 2431 (1997)]. The multiple expansion of the transition matrix element is decomposed into the target form factor and the projectile form factor. These are the matrix elements of the tensor operators between quantum states so that any complicated wave function for the target ion can be employed. In this formal theory, an infinitesimally small positive quantity is introduced artificially to guarantee the convergence of integrals. As a supplementary part of the theory, we discuss how to choose the value of . It is found that the should be taken as functions of the momentum transfer and multipolarity . Illustrations are carried out by calculating the cross-sections for some typical transitions n _a l _a -n _b l _b of hydrogen-like ions for impact by electron, positron, and proton, respectively. The resulting cross-sections are in good agreement with ones produced by using a method available for ion targets with Slater-type orbitals [N.C. Deb, N.C. Sil, Phys. Rev. A 28, 2806 (1993)]. Comparisons demonstrate that the Coulomb-Born theory with non-partial wave analysis provides a powerful method to treat the excitation of many-electron atomic ions impact by an arbitrary charged particle. Received 6 April 1999     

On the validity and properties of the atom-atom potential as a function of intermolecular separation,configuration, and partial wave order

The intermolecular partial wave expansion of the atom-atom potential U is reviewed briefly and developed, by using results due to Sack, so that the radial components of the expansion can be evaluated to arbitrary accuracy for all relevant partial wave orders and values of the intermolecular distance r. These results are used to study the convergence of the partial wave expansion of U as a function of partial wave order, r, intermolecular orientation, and the anisotropy of the interacting molecules. In marked contrast to previous work it is found that many of the higher order partial wave components of U are important relative to the isotropic term even for the interaction of relatively spherical molecules and that the results obtained from a truncated partial wave expansion depend significantly upon the method of summation due to the generally poor convergence of the expansion. The validity of the atom-atom potential as a representation of the correct attractive intermolecular potential is also discussed in some detail. There are basic problems associated with the representations furnished by both the isotropic and the anisotropic parts of the atom-atom potential at intermediate and large r. The different convergence properties of the r ^-1 expansions of the partial wave expansions of U and of the correct potential for these values of r is illustrated by using model interactions. While it appears that it may be possible to obtain a qualitatively reasonable representation of the attractive part of an intermolecular potential over a useful range of r from atom-atom results, this apparently cannot be achieved for wider ranges of r or for the purely anisotropic part of the potential.     

Double exponential transformation for computing three-center nuclear attraction integrals

ABSTRACT

Three-center nuclear attraction integrals, which arise in density functional and ab initio calculations, are one of the most time-consuming computations involved in molecular electronic structure calculations. Even for relatively small systems, millions of these laborious calculations need to be executed. Highly efficient and accurate methods for evaluating molecular integrals are therefore all the more vital in order to perform the calculations necessary for large systems. When using a basis set of B functions, an analytical expression for the three-center nuclear attraction integrals can be derived via the Fourier transform method. However, due to the presence of the highly oscillatory semi-infinite spherical Bessel integral, the analytical expression still remains problematic. By applying the S transformation, the spherical Bessel integral can be converted into a much more favorable sine integral. In the present work, we then apply two types of double exponential transformations to the resulting sine integral, which leads to a highly efficient and accurate quadrature formula. This method facilitates the approximation of the molecular integrals to a high predetermined accuracy, while still keeping the calculation times low. The fast convergence properties analyzed in the numerical section illustrate the advantages of the method.     

Localization and Screening Enhancement in Asymmetric Binary Ionic Mixtures

The equation of state of binary ionic mixtures of similar ions, such as nitrogen, oxygen and carbon, has been extensively studied. The study of dense asymmetric mixtures, where Z₂ >> Z₁, has primarily focused on mixtures of hydrogen and iron at solar conditions. Using molecular dynamics simulations, we examine the behavior of highly asymmetric binary ionic mixtures, where the coupling of the high‐Z species may be orders of magnitude higher than the coupling of the low‐Z species. For the conditions we have studied, we find that strong correlations and signatures of solidification occur in the high‐Z species, while the low‐Z species exists as a freely flowing fluid within the high‐Z solid matrix. Solidification of the low‐Z species is correlated with the coupling between the two components. Using the Widom expansion method, we compute the plasma screening enhancement of the nuclear reaction rates for Z = 1 in a high‐Z matrix. We also provide some estimates of the coefficient of binary diffusion in the mixture. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Bianchi Type V Universe Models with Specific Expansion Anisotropy

We investigate Bianchi type V cosmological models for perfect fluid source with time varying cosmological term Λ. We examine the possibility of cosmological models assuming the expansion anisotropy (the ratio σ/θ of the shear scalar σ to the volume expansion θ) to be a function of average scale factor R. The resulting models begin with initial anisotropy and approach isotropy at late times. Our models present an initial epoch with decelerating expansion followed by late time acceleration consistent with observations.     

Harmonic balance/Galerkin method for non-smooth dynamic systems

Models of non-linear systems frequently introduce forces with bounded continuity resulting in non-smooth (even discontinuous) flow. Examples include systems with clearances, backlash, friction, and impulses. Asymptotic methods require smooth (differentiable) flow and are therefore ill-suited for analyzing non-smooth systems. In these cases, the traditional harmonic balance method may be used to obtain approximate periodic solutions, but the method suffers from extremely slow convergence in general. Generalizations of the traditional harmonic balance method are introduced in this paper that result in superior convergence rates and superior modes of convergence. These improvements derive from the introduction of one or more expansion functions that possesses the same degree of continuity as the exact solution. In particular, forming an infinite series of such functions results in an expansion in the same function space of the exact solution. This expansion converges pointwise to the exact solution and to all derivatives thereof. These improvements are illustrated by example upon re-evaluating a classical single degree-of-freedom model for friction-induced vibration.     

Evaluation of multidimensional canonical integrals in semiclassical collision theory

The evaluation of the multidimensional canonical integrals that occur in the uniform asymptotic representations of the S matrix in the semiclassical theory of inelastic and reactive molecular collisions is considered. For the non-separable two-dimensional canonical integral considered earlier, an exact series expansion is obtained with the help of convergence factors. This method avoids the complex variable techniques used previously. The uniform asymptotic formulae derived by Miller and Marcus are discussed, and compared with the approach adopted in the present paper.     

Compact variational wave functions for bound states in three-electron atomic systems

The variational procedure to construct compact and accurate wave functions for three-electron atoms and ions is developed. The procedure is based on the use of six-dimensional Gaussoids written in the relative four-body coordinates r ₁₂, r ₁₃, r ₂₃, r ₁₄, r ₂₄, and r ₃₄. The nonlinear parameters in each basis function have been carefully optimized. Using these variational wave functions, we have determined the energies and other bound state properties for the ground 1² S-states in a number of three-electron atoms and ions. The three-electron atomic systems considered in this work include the neutral Li atom and nine positively charged lithiumlike ions: Be⁺, B²⁺, C³⁺, ..., Na⁸⁺, and Mg⁹⁺. Our variational wave functions are used to determine the hyperfine structure splitting and field shifts for some lithium-like ions. The explicit formulas of the Q ⁻¹ expansion are derived for the total energies of these three-electron systems. The article is published in the original.     

On the applicability of a spherical basis for spheroidal layered scatterers

The applicability of an analog of the extended boundary condition method, which is popular in light-scattering theory, is studied in combination with the standard spherical basis for the solution of an electrostatic problem appearing for spheroidal layered scatterers the sizes of which are small as compared to the incident radiation wavelength. In the case of two or more layers, polarizability and other optical characteristics of particles in the far zone are shown to be undeterminable if the condition under which the appearing systems of linear equations for expansion coefficients of unknown fields are Fredholm systems solvable by the reduction method is broken. For two-layer spheroids with confocal boundaries, this condition is transformed into a simple restriction on the ratio of particle semiaxes a/b< $\sqrt 2 $ + 1. In the case of homogeneous particles, the solvability condition is that the radius of convergence of the internal-field expansion must exceed that of the expansion of an analog of the scattering field. Since homogeneous spheroids (ellipsoids) are unique particles inside which the electrostatic field is homogeneous, it is shown that the solution can be always found in this case. The obtained results make it possible to match in principle the results of theoretical and numerical determinations of the domain of applicability for the extended boundary condition method with a spherical basis for spheroidal scatterers.     

Utilization of photoreversible optical nonlinearities intrans-cis photochromic molecules for spatial light modulation

In this paper we examine the nonlinear optical properties of molecular systems undergoing acis-trans photoisomerization process. Such a process gives rise to dynamic photochromism on a picosecond time scale significant for designing a molecular Spatial Light Modulator (SLM).A kinetic analysis of a generalcis-trans nonlinear organic absorber is performed. The analysis is used to derive an expression for the imaginary part of the complex nonlinear molecular index of refraction. The properties of a molecular SLM based on such an absorber are discussed by examining the azo-type molecular system. These calculation predict an optimum contrast ratio and fast on-off switching for the SLM performance, achieved at low read-write laser intensities.     

Enhanced plane wave expansion analysis for the band structure of bulk modes in two-dimensional high-contrast solid–solid phononic crystals

Plane wave expansion analyses that use the inverse rule to obtain the Fourier coefficients of the elastic tensor instead of the more conventional Laurent's rule, exhibit faster convergence rates for solid–solid phononic crystals. In this work, the band structure convergence of calculations using the inverse rule is investigated and applied to the case of high acoustic impedance contrast solid–solid phononic crystals, previously known for convergence difficulties. Results are contrasted to those obtained with the conventional plane wave expansion method. The inverse rule is found to converge at a much rate for all ranges of impedance contrast, and the ratio between the computational times needed to obtain a convergent band structure for a high-contrast solid–solid phononic crystal with the conventional plane wave expansion method using 1369 reciprocal lattice vectors is as large as 6800:1. This ratio decreases for material sets with lower impedance contrast; however, the inverse rule is still faster for a given error threshold for even the lowest impedance contrast phononic crystals reported in the literature. This convergence enhancement is a major factor in reconsidering the plane wave expansion method as an important tool in obtaining propagating elastic modes in phononic crystals.     

Convergence of perturbation series for renormalization constants in Kraichnan model with “frozen” velocity field

An instanton for the Kraichnan model with a ‘frozen’ velocity field is found. High-order asymptotics of the quantum-field perturbation expansion for the renormalization constant Z _ν are investigated. It is shown that this expansion is convergent, and the radius of convergence is calculated.     

Extended Hyperspherical-Harmonic Expansion Bases

 The use of overcomplete expansion basis functions can be useful for reproducing important details of the structure of a few-particle system by a relatively small number of basis functions. The case considered in this paper is the hyperspherical harmonic basis which is complete but gives slow convergence patterns in constructing the wave functions of systems with interactions that change rapidly with the interparticle distances. The problem is investigated here for the three-nucleon ground state and a number of NN potential models. A faster convergence is obtained by enlarging the hyperspherical harmonic basis in a simple way. Such a behavior should also be important for calculations of the bound state of larger systems and of breakup scattering states. Received December 30, 1998; accepted for publication February 19, 1999     

Binary stopping theory for swift heavy ions

The Bohr theory treats charged-particle stopping as a sequence of interactions with classical target electrons bound harmonically to their equilibrium positions. We demonstrate that equivalent results can be derived on the assumption of free binary collisions governed by a suitable effective potential. This kind of mapping is rigorous in the limits of distant and close collisions and therefore provides a tool to evaluate energy losses via binary-scattering theory. This model was developed with the aim of calculating stopping forces for heavy ions at moderately high velocities, where a classical-orbital calculation is typically superior to the Born approximation. The effective potential employed holds equally well for dressed as for stripped ions. Unlike the Bohr theory, the present evaluation avoids a formal division into regimes of close and distant collisions that do not necessarily join smoothly. Moreover, no perturbation expansion is necessary. For these reasons the overall accuracy as well as the range of validity of the Bohr model are significantly enhanced. Extensive tests have been performed, including comparisons with rigorous evaluations of the Z ₁ ³ effect, with excellent agreement even where such was not necessarily expected. Moreover, credible results have been obtained under conditions where the perturbation expansion shows poor convergence. A comparison with experimental data on O–Al is encouraging, even though shell corrections and projectile excitation/ionization have not yet been incorporated and input has not yet been optimized. Received 21 April 2000 and Received in final form 16 June 2000 An erratum to this article is available at .