Calculation of MEED intensities in the 5–10 keV electron energy range

A method for computing MEED intensities in the 5–10 keV electron energy range is described. The method is based on improving the computational efficiency of a RHEED program so that it can be used to handle the larger matrices involved in MEED calculations. As an example of its use rocking curves are computed for 5 keV electrons incident on the Al(110) surface in the 11?0 azimuth. Further numerical results are then presented to show that smaller scale calculations, in which only beams in the zeroth Laue zone are taken into account, can give a useful approximation to the exact rocking curves. Finally, the conditions under which these calculations are likely to be valid are discussed.     

Light Scattering by Small Multilayer Particles: A Generalized Separation of Variables Method

A Rayleigh approximation is constructed for light scattering by small multilayer axisymmetric particles, in which their polarizability is determined by the generalized separation of variables method (SVM). In this method, scalar potentials, the gradients of which yield the electric-field strengths, are represented as expansions in spherical harmonics of the Laplace equation. Unknown coefficients of expansions are determined from the boundary conditions, which are reduced to infinite systems of linear algebraic equations (ISLAEs), since the separation of variables is incomplete. The T matrix of the electrostatic problem, principal element T₁₁ of which is proportional to the particle polarizability, is determined. The necessary condition for the ISLAEs solvability for the SVM coincides with the condition of the correct application of the extended boundary conditions method (EBCM). However, numerical calculations in which finite-dimensional (i.e., reduced) systems are solved, yield different results in ranges of variation of parameters that are close to the boundary of the range of applicability. An analysis of the numerical calculations of the scattering and absorption cross sections for two-layer confocal spheroids, an exact solution for which can be obtained using spheroidal harmonics, shows that the SVM is preferable to the EBCM. It turned out that the proposed method yields workable results in a wider range of variation of parameters. Even outside the range of applicability, in which it should be regarded as a certain approximate solution, its use in a number of cases is quite acceptable. Additional calculations for three-layer nonconfocal spheroids, as well as for three-layer similar pseudospheroids and Pascal’s snails, which can be obtained from spheroids as a result of the inversion with respect to the coordinate origin and one of the foci, respectively, confirm these inferences. We note that, for certain values of the parameters, the shapes of the latter particles are nonconvex.     

Boundary element-free method for elastodynamics

1 Introduction In recent years, more and more attention has been paid to researches on the meshless (or meshfree) method, which makes it a hot direction of computational mechanics[1,2]. The meshless method is the approximation based on nodes, then the large deformation and crack growth problems can be simulated with the method without the re-meshing technique. And the meshless method has some advantages over the traditional computa- tional methods, such as finite element method (FEM) and boun…     

Boundary element-free method for elastodynamics

The moving least-square approximation is discussed first. Sometimes the method can form an ill-conditioned equation system, and thus the solution cannot be obtained correctly. A Hilbert space is presented on which an orthogonal function system mixed a weight function is defined. Next the improved moving least-square approximation is discussed in detail. The improved method has higher computational efficiency and precision than the old method, and cannot form an ill-conditioned equation system. A boundary element-free method (BEFM) for elastodynamics problems is presented by combining the boundary integral equation method for elastodynamics and the improved moving least-square approximation. The boundary element-free method is a meshless method of boundary integral equation and is a direct numerical method compared with others, in which the basic unknowns are the real solutions of the nodal variables and the boundary conditions can be applied easily. The boundary element-free method has a higher computational efficiency and precision. In addition, the numerical procedure of the boundary element-free method for elastodynamics problems is presented in this paper. Finally, some numerical examples are given.     

Minimization of the Truncation Error by Grid Adaptation

A new grid adaptation strategy, which minimizes the truncation error of a pth-order finite difference approximation, is proposed. The main idea of the method is based on the observation that the global truncation error associated with discretization on nonuniform meshes can be minimized if the interior grid points are redistributed in an optimal sequence. The method does not explicitly require the truncation error estimate, and at the same time, it allows one to increase the design order of approximation globally by one, so that the same finite difference operator reveals superconvergence properties on the optimal grid. Another very important characteristic of the method is that if the differential operator and the metric coefficients are evaluated identically by some hybrid approximation, then the single optimal grid generator can be employed in the entire computational domain independently of points where the hybrid discretization switches from one approximation to another. Generalization of the present method to multiple dimensions is presented. Numerical calculations of several one-dimensional and one two-dimensional test examples demonstrate the performance of the method and corroborate the theoretical results.     

Post-Hartree-Fock methods and dynamic correlation in atoms and molecules

The methods of calculation of the matrix of the exchange-correlation interaction are considered within the framework of one post-Hartree-Fock one-electron method of investigation of the properties of many-electron systems. Such post-Hartree-Fock methods are based on two-step variational self-consistent calculations of the spin orbitals and superposition coefficients of configurations in the multiconfiguration approximation. The post-Hartree-Fock method used involves an approach related to the extended Koopmans’ theorem, which, in turn, proves to be a high-energy approximation for quantum Green’s functions. Obvious application areas of the calculations of the exchange-correlation interaction within the framework of the method proposed are the multiparticle perturbation theory, the parameterization of the energy representation as a functional of the single-particle density matrix, and the theory of Green’s functions in the multiconfiguration approximation. A relativistic generalization of the method with the aim of calculating the radiative corrections for many-electron atoms and for problems of interaction with an external field in the nonstationary Floquet theory is possible.     

A high order multivariate approximation scheme for scattered data sets

We present a high order multivariate approximation scheme for scattered data sets. Each data point is represented as a Taylor series, and the high order derivatives in the Taylor series are treated as random variables. The approximation coefficients are then chosen to minimize an objective function at each point by solving an equality constrained least squares. The approximation is an interpolation when the data points are given as exact, or a nonlinear regression function when nonzero measurement errors are associated with the data points. Using this formulation, the gradient information on each data point can be used to significantly reduce the approximation error. All parameters of the approximation scheme can be computed automatically from the data points. An uncertainty bound of the approximation function is also produced by the scheme. Numerical experiments demonstrate that although this method is more computationally intensive than traditional methods, it produces more accurate approximation functions.     

Unconventional application of the two-flux approximation for the calculation of the Ambartsumyan-Chandrasekhar function and the angular spectrum of the backward-scattered radiation for a semi-infinite isotropically scattering medium

It is commonly accepted that the Schwarzschild-Schuster two-flux approximation (1905, 1914) can be employed only for the calculation of the energy characteristics of the radiation field (energy density and energy flux density) and cannot be used to characterize the angular distribution of radiation field. However, such an inference is not valid. In several cases, one can calculate the radiation intensity inside matter and the reflected radiation with the aid of this simplest approximation in the transport theory. In this work, we use the results of the simplest one-parameter variant of the two-flux approximation to calculate the angular distribution (reflection function) of the radiation reflected by a semi-infinite isotropically scattering dissipative medium when a relatively broad beam is incident on the medium at an arbitrary angle relative to the surface. We do not employ the invariance principle and demonstrate that the reflection function exhibits the multiplicative property. It can be represented as a product of three functions: the reflection function corresponding to the single scattering and two identical h functions, which have the same physical meaning as the Ambartsumyan-Chandrasekhar function (H) has. This circumstance allows a relatively easy derivation of simple analytical expressions for the H function, total reflectance, and reflection function. We can easily determine the relative contribution of the true single scattering in the photon backscattering at an arbitrary probability of photon survival Λ. We compare all of the parameters of the backscattered radiation with the data resulting from the calculations using the exact theory of Ambartsumyan, Chandrasekhar, et al., which was developed decades after the two-flux approximation. Thus, we avoid the application of fine mathematical methods (the Wiener-Hopf method, the Case method of singular functions, etc.) and obtain simple analytical expressions for the parameters of the scattered radiation. Note that the simplicity of the expressions is supplemented with unexpectedly high accuracy. The results demonstrate the unknown possibilities offered by the two-flux approximation, which is the simplest approximate method to solve the equations of transport theory. We assume that the method can be employed in the calculations of the angular characteristics of the reflected radiation for media whose single scattering is described using complicated (in comparison with isotropic) laws.     

An Approximation for the Density Matrix in Calculations of the Mean-Field Potential of the Interaction of Nuclei

An approximation has been proposed for the nucleus single-particle density matrix in calculating the exchange component of the mean-field potential in the double-folding model. The method is based on the pseudo-oscillator representation of the density matrix and makes it possible to separate single-particle and internucleon variables, which greatly simplifies and accelerates the process of calculating the mean-field potential. Test calculations based on examples of alpha-particle interactions with ¹²C, ¹⁶O, and ⁴⁰Ca nuclei have shown the adequacy of the proposed approximation.     

Hybrid functionals and GW approximation in the FLAPW method

We present recent advances in numerical implementations of hybrid functionals and the GW approximation within the full-potential linearized augmented-plane-wave (FLAPW) method. The former is an approximation for the exchange–correlation contribution to the total energy functional in density-functional theory, and the latter is an approximation for the electronic self-energy in the framework of many-body perturbation theory. All implementations employ the mixed product basis, which has evolved into a versatile basis for the products of wave functions, describing the incoming and outgoing states of an electron that is scattered by interacting with another electron. It can thus be used for representing the nonlocal potential in hybrid functionals as well as the screened interaction and related quantities in GW calculations. In particular, the six-dimensional space integrals of the Hamiltonian exchange matrix elements (and exchange self-energy) decompose into sums over vector–matrix–vector products, which can be evaluated easily. The correlation part of the GW self-energy, which contains a time or frequency dependence, is calculated on the imaginary frequency axis with a subsequent analytic continuation to the real axis or, alternatively, by a direct frequency convolution of the Green function G and the dynamically screened Coulomb interaction W along a contour integration path that avoids the poles of the Green function. Hybrid-functional and GW calculations are notoriously computationally expensive. We present a number of tricks that reduce the computational cost considerably, including the use of spatial and time-reversal symmetries, modifications of the mixed product basis with the aim to optimize it for the correlation self-energy and another modification that makes the Coulomb matrix sparse, analytic expansions of the interaction potentials around the point of divergence at k = 0, and a nested density and density-matrix convergence scheme for hybrid-functional calculations. We show CPU timings for prototype semiconductors and illustrative results for GdN and ZnO.     

Electrostatic solution and rayleigh approximation for small nonspherical particles in a spheroidal basis

The electrostatic problem for the case of axially symmetric particles is analyzed in a spheroidal basis. In this case, the wavenumber is zero and Maxwell’s equations are reduced to the Laplace equation for scalar potentials. An alternative approach involves solving integral equations that are similar to those obtained within the framework of the extended boundary conditions method. The scalar potentials are represented as expansions in terms of eigenfunctions of the Laplace equation in a spheroidal frame of reference, and unknown expansion coefficients are determined from an infinite set of linear algebraic equations (the separation of variables method). These two approaches yield exact solutions of the problem in the case of axially symmetric particles, which coincide with known solutions in particular cases. Investigation of infinite systems allowed finding the boundaries where these algorithms are valid. Numerical calculations showed that, for spheroidal Chebyshev particles (i.e., perturbed spheroids), the Rayleigh approximation based on the electrostatic solution is applicable in a wide range of the problem parameters and is in fair agreement with the results obtained using the discrete dipole approximation.     

Collisions of electrons with molecules in excited vibrational-rotational states

Results are presented of calculations of cross sections for scattering of electrons by diatomic molecules in specific excited vibrational-rotational states. The calculations were made using an approximation based on a quantum theory of scattering in a system of several bodies which can be applied to calculations of direct reactions and reactions involving the formation of an intermediate transition complex. Results of calculations of cross sections for collisions of electrons with hydrogen, nitrogen, lithium, sodium, and hydrogen halide molecules are compared with existing experimental data and the results of calculations made by other authors.     

Error analysis of the adding/doubling method for radiative scattering in inhomogeneous media

The doubling method is a fast and exact procedure for calculating radiative transfer in a homogeneous, scattering, plane-parallel medium. It can also be used in the adding mode for an inhomogeneous medium that is approximated by a finite number of homogeneous sublayers with different radiative properties. The errors caused by this approximation are analyzed in this paper through comparison with invariant imbedding calculations that are slow but exact for inhomogeneous media. A procedure is developed so errors can be estimated and controlled when using the faster adding/doubling calculations.     

Analysis of the method of generalized separation of variables in the problem of light scattering by small axisymmetric particles

In the problem of light scattering by small axisymmetric particles, we have constructed the Rayleigh approximation in which the polarizability of particles is determined by the generalized separation of variables method (GSVM). In this case, electric-field strengths are gradients of scalar potentials, which are represented as expansions in term of eigenfunctions of the Laplace operator in the spherical coordinate system. By virtue of the fact that the separation of variables in the boundary conditions is incomplete, the initial problem is reduced to infinite systems of linear algebraic equations (ISLAEs) with respect to unknown expansion coefficients. We have examined the asymptotic behavior of ISLAE elements at large values of indices. It has been shown that the necessary condition of the solvability of the ISLAE coincides with the condition of correct application of the extended boundary conditions method (ЕВСМ). We have performed numerical calculations for Chebyshev particles with one maximum (also known as Pascal’s snails or limaçons of Pascal). The obtained numerical results for the asymptotics of ISLAE elements and for the matrix support theoretical inferences. We have shown that the scattering and absorption cross sections of examined particles can be calculated in a wide range of variation of parameters with an error of about 1–2% using the spheroidal model. This model is also applicable in the case in which the solvability condition of the ISLAE for nonconvex particles is violated; in this case, the SVM should be considered as an approximate method, which frequently ensures obtaining results with an error less than 0.1–0.5%.     

Coupled-cluster-equations for the local ansatz

A new approximation is presented for calculations within the Local Ansatz, a scheme that allows to perform ab-initio correlation calculations for solids. While the approximations made so far when using this method do not give a perfect treatment of long range screening, this modification is able to handle them well. In addition a few more strongly correlated cases than before can be accounted for, although one is still far from treating the strongly correlated limit in general. The approximation consists in solving the complete Coupled-Cluster-equations in the subspace of those local two-particle operators constructed by the Local Ansatz. Such a treatment does not require sizeable additional computational costs as compared with the approximation made so far.     

Cross sections for the rotationally inelastic scattering of Ne + N2: application of the exponential semi-classical distorted wave approximation

Exact quantum-mechanical close-coupling and approximate calculations are presented for Ne + N₂ collisions using a model potential. The approximate calculations were performed using an exponential semi-classical distorted wave approximation (ESCDW) which is outlined in the paper. The ESCDW approximation involves the evaluation of the same integrals as the standard distorted wave approximation. The former method, however, in contrast to the latter, yields a unitary S matrix and therefore conserves particle flux. The exponentiation process is shown to lead to dramatic improvements in the calculated cross sections for the present system. Cross sections evaluated using the ESCDW approximation compare very well with exact ones over the entire range of thermally accessible energies. Total and differential rotationally inelastic cross sections are presented and their variation with energy is examined. The dependence of the cross sections on the number of coupled channels included in the calculations is also investigated and a sufficient number of channels are included to ensure convergence.     

A new path-integral representation of the T-matrix in potential scattering

We employ the method used by Barbashov and collaborators in Quantum Field Theory to derive a path-integral representation of the T-matrix in nonrelativistic potential scattering which is free of functional integration over fictitious variables as was necessary before. The resulting expression serves as a starting point for a variational approximation applied to high-energy scattering from a Gaussian potential. Good agreement with exact partial-wave calculations is found even at large scattering angles. A novel path-integral representation of the scattering length is obtained in the low-energy limit.     

Rate of Mutual Information Between Coarse-Grained Non-Markovian Variables

The problem of calculating the rate of mutual information between two coarse-grained variables that together specify a continuous time Markov process is addressed. As a main obstacle, the coarse-grained variables are in general non-Markovian, therefore, an expression for their Shannon entropy rates in terms of the stationary probability distribution is not known. A numerical method to estimate the Shannon entropy rate of continuous time hidden-Markov processes from a single time series is developed. With this method the rate of mutual information can be determined numerically. Moreover, an analytical upper bound on the rate of mutual information is calculated for a class of Markov processes for which the transition rates have a bipartite character. Our general results are illustrated with explicit calculations for four-state networks.