Inexact restoration method for minimization problems arising in electronic structure calculations

An inexact restoration (IR) approach is presented to solve a matricial optimization problem arising in electronic structure calculations. The solution of the problem is the closed-shell density matrix and the constraints are represented by a Grassmann manifold. One of the mathematical and computational challenges in this area is to develop methods for solving the problem not using eigenvalue calculations and having the possibility of preserving sparsity of iterates and gradients. The inexact restoration approach enjoys local quadratic convergence and global convergence to stationary points and does not use spectral matrix decompositions, so that, in principle, large-scale implementations may preserve sparsity. Numerical experiments show that IR algorithms are competitive with current algorithms for solving closed-shell Hartree-Fock equations and similar mathematical problems, thus being a promising alternative for problems where eigenvalue calculations are a limiting factor.     

用非精确的平行割线法求解奇异问题

奇异方程经常出现在很多实际非线性问题中,如反应扩散系统等.因此,研究奇异非线性方程的求解具有十分重要的意义.平行割线法是一种经典的求解非线性方程的迭代方法,它收敛阶较高,计算量较少.但在解决实际问题时,一方面,抽象出的数学模型与实际问题总是存在着一定的偏差,另外,在数据的计算中难免存在着一定的计算误差,所以研究用非精确的平行割线法求解非线性奇异问题具有很重要的现实意义,使得求解奇异问题具有更高的实用性和可行性.采用在平行割线法的迭代公式中加入摄动项的方法,构造出新的加速迭代格式,证明了新的迭代格式的收敛性,给出了收敛速率,得到了误差估计.     

某些数学方法在地震波反演问题求解中的应用

本文以地震波广义散射（包括透射、折射、反射、绕射等）为背景，对其反演问题的发展状况做了一个回顾．文中着重介绍了在地震波逆散射问题研究过程中，各种数学、物理的基本理论和基本假设是如何被应用于非线性偏微分方程这一复杂问题的求解过程的，同时，结合对地震波逆散射问题的认识，简单介绍了与之相关的数学方法及其在应用中存在的问题。     

Immersed finite element methods for 4th order differential equations

We propose three new finite element methods for solving boundary value problems of 4th order differential equations with discontinuous coefficients. Typical differential equations modeling the small transverse displacement of a beam and a thin plate formed by multiple uniform materials are considered. One important feature of these finite element methods is that their meshes can be independent of the interface between different materials. Finite element spaces based on both the conforming and mixed formulations are presented. Numerical examples are given to illustrate capabilities of these methods.     

Trajectory Following Methods in Control System Design

A trajectory following method for solving optimization problems is based on the idea of solving ordinary differential equations whose equilibrium solutions satisfy the necessary conditions for a minimum. The method is `trajectory following' in the sense that an initial guess for the solution is moved along a trajectory generated by the differential equations to a solution point. With the advent of fast computers and efficient integration solvers, this relatively old idea is now an attractive alternative to traditional optimization methods. One area in control theory that the trajectory following method is particularly useful is in the design of Lyapunov optimizing feedback controls. Such a controller is one in which the control at each instant in time either minimizes the `steepest decent' or `quickest decent' as determined from the system dynamics and an appropriate (Lyapunov- like) decent function. The method is particularly appealing in that it allows the Lyapunov control system design method to be used `on-line'. That is, the controller is part of a normal feedback loop with no off-line calculations required. This approach eliminates the need to solve two-point boundary value problems associated with classical optimal control approaches. We demonstrate the method with two examples. The first example is a nonlinear system with no constraints on the control and the second example is a linear system subject to bounded control.     

正倒向随机微分方程组的数值解法

1990年,Pardoux和Peng(彭实戈)解决了非线性倒向随机微分方程(backward stochastic differential equation,BSDE)解的存在唯一性问题,从而建立了正倒向随机微分方程组(forward backward stochastic differential equations,FBSDEs)的理论基础;之后,正倒向随机微分方程组得到了广泛研究,并被应用于众多研究领域中,如随机最优控制、偏微分方程、金融数学、风险度量、非线性期望等.近年来,正倒向随机微分方程组的数值求解研究获得了越来越多的关注,本文旨在基于正倒向随机微分方程组的特性,介绍正倒向随机微分方程组的主要数值求解方法.我们将重点介绍讨论求解FBSDEs的积分离散法和微分近似法,包括一步法和多步法,以及相应的数值分析和理论分析结果.微分近似法能构造出求解全耦合FBSDEs的高效高精度并行数值方法,并且该方法采用最简单的Euler方法求解正向随机微分方程,极大地简化了问题求解的复杂度.文章最后,我们尝试提出关于FBSDEs数值求解研究面临的一些亟待解决和具有挑战性的问题.     

A survey of preconditioned iterative methods for linear systems of algebraic equations

We survey preconditioned iterative methods with the emphasis on solving large sparse systems such as arise by discretization of boundary value problems for partial differential equations.We discuss shortly various acceleration methods but the main emphasis is on efficient preconditioning techniques. Numerical simulations on practical problems have indicated that an efficient preconditioner is the most important part of an iterative algorithm. We report in particular on the state of the art of preconditioning methods for vectorizable and/or parallel computers.Dedicated to Carl-Erik Fröberg, a pioneer in Numerical Methods.     

A Study Comparing the Efficacy of a Mole Ratio Flow Chart to Dimensional Analysis for Teaching Reaction Stoichiometry

Reaction stoichiometry calculations have always been difficult for students. This is due to the many different facets the student must master, such as the mole concept, balancing chemical equations, algebraic procedures, and interpretation of a word problem into mathematical equations. Dimensional analysis is one of the main ways students are taught to solve these problems. However, this methodology does not provide all students with a complete understanding of how to solve these problems. Introduction of alternative problem solving techniques, such as proportional reasoning, can help to improve student understanding. The mole ratio flow chart (MRFC) is a logistical sequence of steps that incorporates molar proportions. Students are able to begin analysis of a problem from many different starting points using this MRFC method. Analyses of data collected indicate that MRFC users performed as well on exam problems covering reaction stoichiometry calculations as students using dimensional analysis. Further, class sections exposed to both dimensional analysis and MRFC methods scored as well on exam problems as class sections exposed only to dimensional analysis. These results indicate that the MRFC is a viable alternative method for teaching reaction stoichiometry calculations and for helping to create a more complete understanding of the subject.     

An outer layer method for solving boundary value problems of elasticity theory

In this paper, an algorithm for solving boundary value problems of elasticity theory suitable for solving contact problems and those whose deformation domain contains thin layers is presented. The solution is represented as a linear combination of auxiliary and fundamental solutions to the Lame equations. The singular points of the fundamental solutions are located in an outer layer of the deformation domain near the boundary. The linear combination coefficients are determined by minimizing deviations of the linear combination from the boundary conditions. To minimize the deviations, a conjugate gradient method is used. Examples of calculations for mixed boundary conditions are presented.     

A Simultaneous Enumeration Approach to the Traveling Salesman Problem

The solution procedure proposed in this paper uses certain principles of analog computers. The idea of using analog rather than digital computers to solve mathematical programming problems is not new—various methods have been proposed to solve linear programming, network flows, as well as shortest path problems (Dennis, 1959; Stern, 1965). These problems can be more efficiently solved with digital computers. To find a solution to the traveling salesman problem as well as other integer programming problems is difficult with existing hardware, especially if the number of variables is large. The question thus arises whether different hardware configurations make it possible to solve integer problems more efficiently. One such configuration is proposed below for the traveling salesman problem.     

类Hartree-Fock方程的数值方法

本文的主要目的是介绍近年来大基组下的类Hartree-Fock方程数值求解的一些进展.类Hartree-Fock方程出现在Hartree-Fock理论和含杂化泛函的Kohn-Sham密度泛函理论中,是电子结构理论中一类重要的方程.该方程在复杂的化学和材料体系的电子结构计算中有广泛地应用.由于计算代价的原因,类Hartree-Fock方程一般只被用在较小规模的量子体系（含几十到几百个电子）的计算.从数学角度上讲,类Hartree-Fock方程是一个非线性积分-微分方程组,其计算代价主要来自于积分算子的部分,也就是Fock交换算子.通过发展和结合自适应压缩交换算子方法（ACE）,投影的C-DⅡS方法（PC-DⅡS）方法,以及插值可分密度近似方法（ISDF）,我们大大降低了杂化泛函密度泛函理论的计算代价.以含1000个硅原子的体系为例,我们将平面波基组下的杂化泛函的计算代价降至接近不含Fock交换算子的半局域泛函计算的水平.同时,我们发现类Hartree-Fock方程的数学结构也为一类特征值问题的迭代求解提供了新的思路.     

New exact solutions to some variable coefficients problems

With the aid of computer symbolic computation system such as Maple, an extended tanh method is applied to determine the exact solutions for some nonlinear problems with variable coefficients. Several new soliton solutions and periodic solutions can be obtained if we taking paraments properly in these solutions. The employed methods are straightforward and concise, and it can also be applied to other nonlinear evolution equations in mathematical physics.     

Solution of optimal control problems by a variational method

An algorithm for numerically solving optimal control problems by methods applied to ill-posed problems is discussed. The stable algorithms for solving such problems on compact sets developed by Academician A.N. Tikhonov in the twentieth century can be applied to problems of optimal control. The special feature of optimal control problems is the discontinuity of a control function. This difficulty is overcome by introducing a moving computational grid. The step size of the grid is determined by solving the speed problem.     

Review of wavelet methods for the solution of reaction–diffusion problems in science and engineering

Wavelet method is a recently developed tool in applied mathematics. Investigation of various wavelet methods, for its capability of analyzing various dynamic phenomena through waves gained more and more attention in engineering research. Starting from ‘offering good solution to differential equations’ to capturing the nonlinearity in the data distribution, wavelets are used as appropriate tools at various places to provide good mathematical model for scientific phenomena, which are usually modeled through linear or nonlinear differential equations. Review shows that the wavelet method is efficient and powerful in solving wide class of linear and nonlinear reaction–diffusion equations. This review intends to provide the great utility of wavelets to science and engineering problems which owes its origin to 1919. Also, future scope and directions involved in developing wavelet algorithm for solving reaction–diffusion equations are addressed.     

Numerical algorithm for solving diffusion-type equations on the basis of multigrid methods

A new numerical algorithm based on multigrid methods is proposed for solving equations of the parabolic type. Theoretical error estimates are obtained for the algorithm as applied to a two-dimensional initial-boundary value model problem for the heat equation. The good accuracy of the algorithm is demonstrated using model problems including ones with discontinuous coefficients. As applied to initial-boundary value problems for diffusion equations, the algorithm yields considerable savings in computational work compared to implicit schemes on fine grids or explicit schemes with a small time step on fine grids. A parallelization scheme is given for the algorithm.     

Numerical Solution of Systems of Loaded Ordinary Differential Equations with Multipoint Conditions

A system of loaded ordinary differential equations with multipoint conditions is considered. The problem under study is reduced to an equivalent boundary value problem for a system of ordinary differential equations with parameters. A system of linear algebraic equations for the parameters is constructed using the matrices of the loaded terms and the multipoint condition. The conditions for the unique solvability and well-posedness of the original problem are established in terms of the matrix made up of the coefficients of the system of linear algebraic equations. The coefficients and the righthand side of the constructed system are determined by solving Cauchy problems for linear ordinary differential equations. The solutions of the system are found in terms of the values of the desired function at the initial points of subintervals. The parametrization method is numerically implemented using the fourth-order accurate Runge–Kutta method as applied to the Cauchy problems for ordinary differential equations. The performance of the constructed numerical algorithms is illustrated by examples.     

A B-differentiable equation-based,globally and locally quadratically convergent algorithm for nonlinear programs,complementarity and variational inequality problems

This paper presents a globally convergent, locally quadratically convergent algorithm for solving general nonlinear programs, nonlinear complementarity and variational inequality problems. The algorithm is based on a unified formulation of these three mathematical programming problems as a certain system of B-differentiable equations, and is a modification of the damped Newton method described in Pang (1990) for solving such systems of nonsmooth equations. The algorithm resembles several existing methods for solving these classes of mathematical programs, but has some special features of its own; in particular, it possesses the combined advantage of fast quadratic rate of convergence of a basic Newton method and the desirable global convergence induced by one-dimensional Armijo line searches. In the context of a nonlinear program, the algorithm is of the sequential quadratic programming type with two distinct characteristics: (i) it makes no use of a penalty function; and (ii) it circumvents the Maratos effect. In the context of the variational inequality/complementarity problem, the algorithm provides a Newton-type descent method that is guaranteed globally convergent without requiring the F-differentiability assumption of the defining B-differentiable equations.This work was based on research supported by the National Science Foundation under Grant No. ECS-8717968.     

A review of methods and algorithms for optimizing construction scheduling

Optimizing construction project scheduling has received a considerable amount of attention over the past 20 years. As a result, a plethora of methods and algorithms have been developed to address specific scenarios or problems. A review of the methods and algorithms that have been developed to examine the area of construction schedule optimization (CSO) is undertaken. The developed algorithms for solving the CSO problem can be classified into three methods: mathematical, heuristic and metaheuristic. The application of these methods to various scheduling problems is discussed and implications for future research are identified.     

A note on powers in finite fields

The study of solutions to polynomial equations over finite fields has a long history in mathematics and is an interesting area of contemporary research. In recent years, the subject has found important applications in the modelling of problems from applied mathematical fields such as signal analysis, system theory, coding theory and cryptology. In this connection, it is of interest to know criteria for the existence of squares and other powers in arbitrary finite fields. Making good use of polynomial division in polynomial rings over finite fields, we have examined a classical criterion of Euler for squares in odd prime fields, giving it a formulation that is apt for generalization to arbitrary finite fields and powers. Our proof uses algebra rather than classical number theory, which makes it convenient when presenting basic methods of applied algebra in the classroom.