Approximate series solution of fourth-order boundary value problems using decomposition method with Green’s function

This paper proposes a new efficient approach for obtaining approximate series solutions to fourth-order two-point boundary value problems. The proposed approach depends on constructing Green’s function and Adomian decomposition method (ADM). Unlike existing methods like ADM or modified ADM, the proposed approach avoids solving a sequence of nonlinear equations for the undetermined coefficients. In fact, the proposed method gives a direct recursive scheme for obtaining approximations of the solution with easily computable components. We also discuss the convergence and error analysis of the proposed scheme. Moreover, several numerical examples are included to demonstrate the accuracy, applicability, and generality of the proposed approach. The numerical results reveal that the proposed method is very effective and simple.     

An efficient method for solving coupled Lane–Emden boundary value problems in catalytic diffusion reactions and error estimate

In this paper, we propose an efficient method for solving coupled Lane–Emden boundary value problems in catalytic diffusion reactions. The target is to obtain approximations of coupled Lane–Emden boundary value problems via series representation. Convergence and an error estimate are presented. Finally, two BVPs are solved to illustrative high accuracy of our method. Furthermore, our algorithm is easy to implement.     

Wavelet approach incorporated with optimization for solving stiff systems

Wavelet-based methods open a door for numerical solution of differential equations. Stiff systems, a special type of differential equation systems, have the solutions with the components that exhibit complex dynamic behaviours such as singularities and abrupt transitions, which are hard to be captured by the typical numerical method or incur the computing complexity. This paper proposed to use the Wavelet-Galerkin scheme for solving stiff systems. Daubechies wavelet based connection coefficients, required in the Wavelet-Galerkin scheme, were computed using an algorithm that we recently rectified. The Lagrange multiplier method was incorporated into the wavelet approach in order to optimise the fitting of the initial conditions. Comparative studies were also carried out between the proposed approach and the Haar wavelet approach.     

An efficient approach for self-consistent-field energy and energy second derivatives in the atomic-orbital basis

Based on self-consistent-field (SCF) perturbation theory, we recast the SCF and the coupled-perturbed SCF (CPSCF) equations for time-independent molecular properties into the atomic-orbital basis. The density matrix and the perturbed density matrix are obtained iteratively by solving linear equations. Only matrix multiplications and additions are required, and this approach can exploit sparse matrix multiplications and thereby offer the possibility of evaluating second-order properties in computational effort that scales linearly with system size. Convergence properties are similar to conventional molecular-orbital-based CPSCF procedures, in terms of the number of derivative Fock matrices that must be constructed. We also carefully address the issue of the numerical accuracy of the calculated second derivatives of the energy, in order to specify the minimum precision necessary in the CPSCF procedure. It is found that much looser tolerances for the perturbed density matrices are adequate when using an expression for the second derivatives that is correct through second order in the CPSCF error.     

A high dimensional model representation based numerical method for solving ordinary differential equations

A new numerical method for solving ordinary differential equations by using High Dimensional Model Representation (HDMR) has been developed in this work. Higher order ordinary differential equations can be reduced to a set of first order ODEs. Although HDMR is generally used for multivariate functions, univariate functions are taken into account throughout the work because of the ODEs’ natures. Not the numerical solution but its image under an appropriately chosen linear ordinary differential operator is expressed as a linear combination of the positive deviation powers of independent variable from its initial value. The linear combination of these image functions are expected to form a basis set under consideration. The unknown constants in the linear combination are found by maximizing the constancy measurer formed in terms of the HDMR components after they are evaluated. Results are compared with well-known step size based numerical methods. A semi qualitative error analysis of the proposed method is also established.     

Numerical simulations of phase separation dynamics in a water-oil-surfactant system

We have studied numerically the dynamics of the microphase separation of a water-oil-surfactant system. We developed an efficient and accurate numerical method for solving the two-dimensional time-dependent Ginzburg-Landau model with two order parameters. The numerical method is based on a conservative, second-order accurate, and implicit finite-difference scheme. The nonlinear discrete equations were solved by using a nonlinear multigrid method. There is, at most, a first-order time step constraint for stability. We demonstrated numerically the convergence of our scheme and presented simulations of phase separation to show the efficiency and accuracy of the new algorithm.     

An improved SCPF scheme for polarization energy calculations

Convergence of the Self-Consistent Polarization Field (SCPF) method of polarization energy calculations for organic molecular materials is analysed. Use of the Conjugate Gradients method for solving the SCPF equations is proposed. Efficiency of both the original and the newly proposed approach is compared for selected model systems. Brief discussion of the factors influencing the performance of Krylov-space-based methods for polarization energy calculations is presented.     

Wavelet algorithm for solving integral equations of molecular liquids. A test for the reference interaction site model

A new efficient method is developed for solving integral equations based on the reference interaction site model (RISM) of molecular liquids. The method proposes the expansion of site-site correlation functions into the wavelet series and further calculations of the approximating coefficients. To solve the integral equations we have applied the hybrid scheme in which the coarse part of the solution is calculated by wavelets with the use of the Newton-Raphson procedure, while the fine part is evaluated by the direct iterations. The Coifman 2 basis set is employed for the wavelet treatment of the coarse solution. This wavelet basis set provides compact and accurate approximation of site-site correlation functions so that the number of basis functions and the amplitude of the fine part of solution decrease sufficiently with respect to those obtained by the conventional scheme. The efficiency of the method is tested by calculations of SPC/E model of water. The results indicated that the total CPU time to obtain solution by the proposed procedure reduces to 20% of that required for the conventional hybrid method.     

An efficient and robust integration scheme for the equations of motion of the multiconfiguration time-dependent Hartree (MCTDH) method

An efficient and robust integration scheme tailored to the equations of motion of the multiconfiguration time-dependent Hartree (MCTDH) method is presented. An error estimation allows the automatical adjustment of the step size and hence controls the integration error. The integration scheme decouples the MCTDH equations of motion into several disjoined subsystems, of which one determines the time evolution of the MCTDH-coefficients. While the conventional MCTDH equations are non-linear, the working equation for the MCTDH-coefficients becomes linear in the present integration scheme. To investigate the integrator’s performance it is applied to the photodissociation process of methyl iodide. The results of the novel integration scheme are in perfect agreement to those obtained by solving the MCTDH working equations conventionally. The computation time, however, is reduced by a factor of about ten when the new integration scheme is used to propagate large systems.     

Solving coupled Lane–Emden boundary value problems in catalytic diffusion reactions by the Adomian decomposition method

In this paper, we consider the coupled Lane–Emden boundary value problems in catalytic diffusion reactions by the Adomian decomposition method. First, we utilize systems of Volterra integral forms of the Lane–Emden equations and derive the modified recursion scheme for the components of the decomposition series solutions. The numerical results display that the Adomian decomposition method gives reliable algorithm for analytic approximate solutions of these systems. The error analysis of the sequence of the analytic approximate solutions can be performed by using the error remainder functions and the maximal error remainder parameters, which demonstrate an approximate exponential rate of convergence.     

Applications of automatic differentiation to the time‐dependent Schrödinger equation

A new approach based upon the Taylor series method is proposed for propagating solutions of the time‐dependent Schrödinger equation. Replacing the spatial derivative of the wave function with finite difference formulas, we derive a recursive formula for the evaluation of Taylor coefficients. The automatic differentiation technique is used to recursively calculate the required Taylor coefficients. We also develop an implicit scheme for the recursive evaluation of these coefficients. We then advance the solution in time using a Taylor series expansion. Excellent computational results are obtained when this method is applied to a one‐dimensional reflectionless potential and a two‐dimensional barrier transmission problem. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010     

Wavelet-based collocation method for stiff systems in process engineering

Abrupt phenomena in modelling real-world systems such as chemical processes indicate the importance of investigating stiff systems. However, it is difficult to get the solution of a stiff system analytically or numerically. Two such types of stiff systems describing chemical reactions were modelled in this paper. A numerical method was proposed for solving these stiff systems, which have general nonlinear terms such as exponential function. The technique of dealing with the nonlinearity was based on the Wavelet-Collocation method, which converts differential equations into a set of algebraic equations. Accurate and convergent numerical solutions to the stiff systems were obtained. We also compared the new results to those obtained by the Euler method and 4th order Runge–Kutta method.     

Analytical solutions for diffusion-controlled adsorption kinetics with non-linear adsorption isotherms

A regular perturbation series method provides a solution to the diffusion equation when the boundary condition is a non-linear adsorption isotherm. For adsorption at the interface the Freundlich and Langmuir isotherms yield power series in the square root of time. Convergence of the power series solutions is improved by applying the Shanks transformation. The solutions are compared to limiting cases and to published numerical solutions. The results are most accurate for small time where the numerical finite difference method is least reliable.     

Numerical solutions for a coupled non-linear oscillator

A second-order accurate numerical method has been proposed for the solution of a coupled non-linear oscillator featuring in chemical kinetics. Although implicit by construction, the method enables the solution of the model initial-value problem (IVP) to be computed explicitly. The second-order method is constructed by taking a linear combination of first-order methods. The stability analysis of the system suggests the existence of a Hopf bifurcation, which is confirmed by the numerical method. Both the critical point of the continuous system and the fixed point of the numerical method will be seen to have the same stability properties. The second-order method is more competitive in terms of numerical stability than some well-known standard methods (such as the Runge–Kutta methods of order two and four).     

Errors in the calculations of first-order and second-order energy perturbations

We consider the calculation of first-order and second-order atomic and molecular properties from approximate ground-state wave-functions by using variational procedures for solving the first- and second-order perturbation equations. We evaluate the errors in the final results due to the error in the unperturbed wave-function and to the errors caused by the approximations in solving the perturbation equations. By combining slightly different results we can eliminate all first-order errors. Our analysis covers situations where perturbation expansions of the error in the ground-state wave-function are not feasible and it includes the effects due to approximations in solving the perturbation equations.     

Application of fragment molecular orbital scheme to silicon-containing systems

The fragment molecular orbital (FMO) scheme has been successfully used for a variety of large-scale molecules such as proteins and nucleic acids so far. We have applied the FMO calculations to the silicon-containing systems like polysilanes. The error caused by the fragmentation was examined by the Hartree–Fock method and the second-order Møller-Plesset (MP2) perturbation method for the ground state energy. The dynamic polarizability as a linear response property was also evaluated with and without the fragmentation. A series of numerical comparisons showed that the FMO scheme is applicable to silicon-based molecules with reasonable accuracy. This implied a potential availability of FMO calculations for the issues relevant to nanoscience and nanotechnology.     

研究激发态的多体格林函数理论

本文介绍的多体格林函数理论是一种建立在一套格林函数(包括单粒子格林函数和双粒子格林函数)方程基础上的,用以研究物质激发态性质的第一性原理方法。该理论包括计算准粒子性质的GW方法和描述电子-空穴对运动的Bethe-Salpeter方程。GW方法可以以很高的精度计算轨道能量、能带结构、准粒子寿命等物理量;Bethe-Salpeter方程则在研究激发能、光吸收谱、激发态动力学等光学性质上有广泛的应用前景。多体格林函数理论通过自能算符描述电子之间以及电子与空穴之间的交换关联作用。本文将详细阐述该理论的基本概念和原理,并对其在各种材料中的应用做简要介绍。     

Iterative Solution Method for the Linearized Poisson-Boltzmann Equation: Indirect Boundary Integral Equation Approach

An iterative solution scheme is proposed for solving the electrical double-layer interactions governed by the linearized Poisson-Boltzmann equation. The method is based on the indirect integral equation formulation with the double-layer potential kernel of the linearized Poisson-Boltzmann equation. In contrast to the conventional direct integral equation approach that yields Fredholm integral equations of the first kind, the indirect integral equation approach yields well-posed Fredholm integral equations of the second kind. The eigenvalue analysis reveals that the spectral radius of the double-layer integral operator is always less than one. Thus, iterative solution schemes can be successfully implemented for solving the electrical double-layer interactions for very large and complex systems. The utility of the iterative indirect method is demonstrated for several examples which include spherical and spheroidal particles. Copyright 2001 Academic Press.     

A numerical integration scheme for iterative calculations on atomic systems

A recursive numerical integration scheme based on the method of Clenshaw and Curtis is proposed for the efficient implementation of the variation–iteration procedure for the computation of approximate energies and wave functions for atomic systems. Extensive numerical tests are carried out to assess the accuracy and efficiency of the method and inaccuracies in some earlier calculations are pointed out.