Al12N、Al12B团簇结构和电子性质的密度泛函计算

利用密度泛函理论研究了Al12N和Al12B团簇的原子结构和电子性质,通过各种异构体的比较,发现两种掺杂团簇的最低能量结构都是完好的二十面体(Ih)结构,N(B)原子占据在二十面体的中心.高对称性团簇形成稀疏离散的电子态密度和大的电子能隙.在Al-N之间发生较大的电荷转移.因此我们建议把Al12N团簇看作是碱金属超原子,Al12B团簇看作是卤素超原子,用来构造团簇组装固体.     

Some effective methods for unconstrained optimization based on the solution of systems of ordinary differential equations

In this paper, we review briefly some methods for minimizing a functionF(x), which proceed by follwoing the solution curve of a system of ordinary differential equations. Such methods have often been thought to be unacceptably expensive; but we show, by means of extensive numerical tests, using a variety of algorithms, that the ODE approach can in fact be implemented in such a way as to be more than competitive with currently available conventional techniques.This work was supported by a SERC research studentship for the first author. Both authors are indebted to Dr. J. J. McKeown and Dr. K. D. Patel of SCICON Ltd, the collaborating establishment, for their advice and encouragement.     

大规模界约束优化的子空间截断牛顿法

给出了大规模界约束优化的一个子空间截断牛顿法。利用截断牛顿法修正非有效约束所对应的变量，用投影梯度法修正有效约束所对应的变量，文中证明了方法的整体收敛性，并对方法进行了数值试验，且与子空间有限内存拟牛顿法进行了数值比较。     

超大规模集成电路光学光刻技术的现状与展望

光学光刻是目前超大规模集成电路(VLSI)制备中主要的微米和亚微米的图形加工技术,这一技术将继续保持其主导地位成为90年代VLSI发展的关键。本文综述了近年来光学光刻工艺的发展,主要介绍了G线(436nm)、Ⅰ线(365nm)和准分子激光光刻的现状,并对实现高的光学光刻分辨率所必须解决的透镜设计、套准精度和像场面积等问题作了详细描述。最后展望了发展方向、     

解可分离约束双凹规划问题的一种外逼近方法[英文]

在本文中，我们提出了双凹规划问题和更一般的广义凹规划问题。我们给出了双凹规划问题的整体最优性条件，并构造了一个有限终止外逼近算法。     

HIGH ACCURACY FINITE VOLUME ELEMENT METHOD FOR TWO-POINT BOUNDARY VALUE PROBLEM OF SECOND ORDER ORDINARY DIFFERENTIAL EQUATIONS

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箱覆盖问题的半定松驰算法

箱覆盖问题是NP困难问题中的经典问题，得到了广泛地研究，九十年代以来，半定松驰策略被用来求解组合优化问题，取得了很好的结果[13]，本文首次给箱覆盖问题的半定松驰算法，算法的理论分析结果表明它适合于求解大规模的箱覆盖问题。     

图的k-单圈划分中的优化问题

图的划分问题曾引起图论界的广泛关注，在文献[4]中讨论了k-单圈划分，本文进一步研究基于k-单圈划分的优化问题，即在一个赋权图中求一个最小权可k-单圈划分的支撑子图，以及对一个不存在k-单圈划分支撑子图的图，如何添最少的边使得它有k-单圈划分的支撑子图。     

Consistency of a myopic Bayesian algorithm for one-dimensional global optimization

A sequential Bayesian method for finding the maximum of a function based on myopically minimizing the expected dispersion of conditional probabilities is described. It is shown by example that an algorithm that generates a dense set of observations need not converge to the correct answer for some priors on continuous functions on the unit interval. For the Brownian motion prior the myopic algorithm is consistent; for any continuous function, the conditional probabilities converge weakly to a point mass at the true maximum.     

Optimality conditions and duality theory for minimizing sums of the largest eigenvalues of symmetric matrices

The sum of the largest eigenvalues of a symmetric matrix is a nonsmooth convex function of the matrix elements. Max characterizations for this sum are established, giving a concise characterization of the subdifferential in terms of a dual matrix. This leads to a very useful characterization of the generalized gradient of the following convex composite function: the sum of the largest eigenvalues of a smooth symmetric matrix-valued function of a set of real parameters. The dual matrix provides the information required to either verify first-order optimality conditions at a point or to generate a descent direction for the eigenvalue sum from that point, splitting a multiple eigenvalue if necessary. Connections with the classical literature on sums of eigenvalues and eigenvalue perturbation theory are discussed. Sums of the largest eigenvalues in the absolute value sense are also addressed.This paper is dedicated to Phil Wolfe on the occasion of his 65th birthday.The work of this author was supported by the National Science Foundation under grants CCR-8802408 and CCR-9101640.The work of this author was supported in part during a visit to Argonne National Laboratory by the Applied Mathematical Sciences subprogram of the Office of Energy Research of the U.S. Department of Energy under contract W-31-109-Eng-38, and in part during a visit to the Courant Institute by the U.S. Department of Energy under Contract DEFG0288ER25053.