Finding optimal finite field strengths allowing for a maximum of precision in the calculation of polarizabilities and hyperpolarizabilities

The finite field method, widely used for the calculation of static dipole polarizabilities or the first and second hyperpolarizabilities of molecules and polymers, is thoroughly explored. The application of different field strengths and the impact on the precision of the calculations were investigated. Borders could be defined and characterized, establishing a range of feasible field strengths that guarantee reliable numerical results. The quality of different types of meshes to screen the feasible region is assessed. Extrapolation schemes are presented that reduce the truncation error and allow to increase the precision of finite field calculations by one to three orders of magnitude. © 2013 Wiley Periodicals, Inc.     

Interpolating solutions of the Poisson equation in the disk based on Radon projections

We consider an algebraic method for reconstruction of a function satisfying the Poisson equation with a polynomial right-hand side in the unit disk. The given data, besides the right-hand side, is assumed to be in the form of a finite number of values of Radon projections of the unknown function. We first homogenize the problem by finding a polynomial which satisfies the given Poisson equation. This leads to an interpolation problem for a harmonic function, which we solve in the space of harmonic polynomials using a previously established method. For the special case where the Radon projections are taken along chords that form a regular convex polygon, we extend the error estimates from the harmonic case to this Poisson problem. Finally we give some numerical examples.     

A new approach to constant term identities and Selberg-type integrals

Selberg-type integrals that can be turned into constant term identities for Laurent polynomials arise naturally in conjunction with random matrix models in statistical mechanics. Built on a recent idea of Karasev and Petrov we develop a general interpolation based method that is powerful enough to establish many such identities in a simple manner. The main consequence is the proof of a conjecture of Forrester related to the Calogero–Sutherland model. In fact we prove a more general theorem, which includes Aomoto's constant term identity at the same time. We also demonstrate the relevance of the method in additive combinatorics.     

基于Chebyshev多项式的神经网络中长期负荷预测研究

高精度负荷预测在提高电力系统的安全性和经济性方面有着极其重要的意义,而现有的负荷预测方法因参数有限,难以完全反映其内在规律,因而导致预测结果不够准确.为此提出了一种基于Chebyshev多项式神经网络模型的预测方法.该方法使用递推最小二乘法训练神经网络权值系数,以获得高精度的参数估计,从而实现Chebyshev多项式神经网络模型对负荷量的最优拟合,再利用训练好的Chebyshev多项式神经网络模型实现中长期负荷预测.研究结果表明,该方法能较好模拟负荷变化规律,有效提高了负荷预测精度,在电力系统负荷预测中有较大的应用价值.     

Convergence of FFT‐based homogenization for strongly heterogeneous media

The FFT‐based homogenization method of Moulinec–Suquet has recently attracted attention because of its wide range of applicability and short computational time. In this article, we deduce an optimal a priori error estimate for the homogenization method of Moulinec–Suquet, which can be interpreted as a spectral collocation method. Such methods are well‐known to converge for sufficiently smooth coefficients. We extend this result to rough coefficients. More precisely, we prove convergence of the fields involved for Riemann‐integrable coercive coefficients without the need for an a priori regularization. We show that our L² estimates are optimal and extend to mildly nonlinear situations and L^p estimates for p in the vicinity of 2. The results carry over to the case of scalar elliptic and curl ? curl‐type equations, encountered, for instance, in stationary electromagnetism. Copyright © 2014 John Wiley & Sons, Ltd.     

A new framework for implicit restarting of the Krylov–Schur algorithm

This paper introduces a new framework for implicit restarting of the Krylov–Schur algorithm. It is shown that restarting with arbitrary polynomial filter is possible by reassigning some of the eigenvalues of the Rayleigh quotient through a rank‐one correction, implemented using only the elementary transformations (translation and similarity) of the Krylov decomposition. This framework includes the implicitly restarted Arnoldi (IRA) algorithm and the Krylov–Schur algorithm with implicit harmonic restart as special cases. Further, it reveals that the IRA algorithm can be turned into an eigenvalue assignment method. Copyright © 2014 John Wiley & Sons, Ltd.     

Numerical discretization-based kernel type estimation methods for ordinary differential equation models

We consider the problem of parameter estimation in both linear and nonlinear ordinary differential equation(ODE) models. Nonlinear ODE models are widely used in applications. But their analytic solutions are usually not available. Thus regular methods usually depend on repetitive use of numerical solutions which bring huge computational cost. We proposed a new two-stage approach which includes a smoothing method(kernel smoothing or local polynomial fitting) in the first stage, and a numerical discretization method(Eulers discretization method, the trapezoidal discretization method,or the Runge–Kutta discretization method) in the second stage. Through numerical simulations, we find the proposed method gains a proper balance between estimation accuracy and computational cost.Asymptotic properties are also presented, which show the consistency and asymptotic normality of estimators under some mild conditions. The proposed method is compared to existing methods in term of accuracy and computational cost. The simulation results show that the estimators with local linear smoothing in the first stage and trapezoidal discretization in the second stage have the lowest average relative errors. We apply the proposed method to HIV dynamics data to illustrate the practicability of the estimator.     

Acceleration of self‐consistent field convergence in ab initio molecular dynamics simulation with multiconfigurational wave function

The Lagrange interpolation of molecular orbital (LIMO) method, which reduces the number of self‐consistent field iterations in ab initio molecular dynamics simulations with the Hartree–Fock method and the Kohn–Sham density functional theories, is extended to the theory of multiconfigurational wave functions. We examine two types of treatments for the active orbitals that are partially occupied. The first treatment, as denoted by LIMO(C), is a simple application of the conventional LIMO method to the union of the inactive core and the active orbitals. The second, as denoted by LIMO(S), separately treats the inactive core and the active orbitals. Numerical tests to compare the two treatments clarify that LIMO(S) is superior to LIMO(C). Further applications of LIMO(S) to various systems demonstrate its effectiveness and robustness. © 2014 Wiley Periodicals, Inc.     

Investigation of the vibrational modes of ZnO grown by MOCVD on different orientation planes

Wurtzite ZnO thin films were prepared on sapphire substrate by metal organic chemical vapor deposition (MOCVD). Raman scattering studies on different crystallographic textures were performed in the backscattering geometry, and polarization effect is investigated in different configurations and . ZnO Raman modes are investigated in each texture. In the case of ZnO thin film deposed on r‐() sapphire plane and using backscattering geometry, new Raman line was observed at 390 cm⁻¹ because this mode has not been noticed in this geometry. It is shown that the frequencies of the quasi‐phonon modes of the examined thin film are in good agreement with the theoretical values calculated within the framework of Loudon model. Copyright © 2014 John Wiley & Sons, Ltd.     

New q‐Hermite polynomials: characterization,operators algebra and associated coherent states

This paper addresses a construction of new q‐Hermite polynomials with a full characterization of their main properties and corresponding raising and lowering operator algebra. The three‐term recursive relation as well as the second‐order differential equation obeyed by these new polynomials are explicitly derived. Relevant operator actions, including the eigenvalue problem of the deformed oscillator and the self‐adjointness of the related position and momentum operators, are investigated and analyzed. The associated coherent states are constructed and discussed with an explicit resolution of the induced moment problem. The phase collapse in a q‐deformed boson system is studied.