Penalty functions,Newton's method,and quadratic programming

In this paper, the search directions computed by two versions of the sequential quadratic programming (SQP) algorithm are compared with that computed by attempting to minimize a quadratic penalty function by Newton's method, and it is shown that the differences are attributable to ignoring certain terms in the equation for the Newton correction. Since the effect of ignoring these terms may be to make the resultant direction a poor descent direction for the quadratic penalty function, it is argued that the latter is an inappropriate merit function for use with SQP. A method is then suggested by which these terms may be included without losing the benefits gained from the use of the orthogonal transformations derived from the constraints Jacobian.The authors wish to thank A. R. Conn and N. I. M. Gould for spirited discussions which took place when the second author spent some time at Waterloo, Ontario, Canada; they also thank L. C. W. Dixon for the clarifications that he suggested to the penultimate draft of this paper.     

A Bahadur efficiency comparison between one and two sample rank statistics and their sequential rank statistic analogues

One and two sample rank statistics are shown in general to be more efficient in the Bahadur sense than their sequential rank statistic analogues as defined by Mason (1981, Ann. Statist.9 424–436) and Lombard (1981, South African Statist. J.15 129–152), even though the two families of statistics (those based on full ranks and those based on sequential ranks) have the same Pitman efficiency against local alternatives. In the process, general results on large deviation probabilities and laws of large numbers for statistics based on sequential ranks are obtained.     

关于一类连续最优控制问题的一种可实现的离散方法

本文对具有状态终端约束、控制受限的非线性连续最优控制问题给出一种新的可实现的离散方法，此方法通过求解非线最小二乘问题避免这类问题离散后出现的不可行现象，文中给出这种做法的理论证明和实现方案。     

Quantum-chemical study of the interface formed by carboxylic species on TiO<Subscript>2</Subscript> nanoparticles. 1. Nanoparticle surface

The current paper presents results of a quantum-chemical study of the surface structure of nanoparticles of both rutile and anatase crystallographic modifications. Different stages of the surface relaxation are discussed. Water adsorption is considered. The calculations were performed in the spd-basis by using semi-empirical quantum-chemical codes, both sequential and parallel. The results are mainly addressed to the study of the interface formed by titania nanoparticles and a set of carboxylated species, namely, benzoic, bi-isonicotinic acids as well as tris-(2,2′-dcbipyridine) Fe(II) complex placed on the surface of either rutile or anatase polymorphs.This revised version was published online in August 2005 with a corrected issue number.     

Base-cover paracompactness

Call a topological space base-cover paracompact if has an open base such that every cover of contains a locally finite subcover. A subspace of the Sorgenfrey line is base-cover paracompact if and only if it is . The countable sequential fan is not base-cover paracompact. A paracompact space is locally compact if and only if its product with every compact space is base-cover paracompact.

     

实验教学中学生创新思维能力的培养

在物理实验教学中,教师通过对实验的改进优化、比较分析、探索探究和创新设计,可以达到对学生思维的求异性、类比性、深刻性和发散性的培养的作用.本文主要对实验教学过程中如何培养学生的创新思维能力谈谈体会·     

Locating the two-median of a tree network with continuous link demands

Typical formulations of thep-median problem on a network assume discrete nodal demands. However, for many problems, demands are better represented by continuous functions along the links, in addition to nodal demands. For such problems, optimal server locations need not occur at nodes, so that algorithms of the kind developed for the discrete demand case can not be used. In this paper we show how the 2-median of a tree network with continuous link demands can be found using an algorithm based on sequential location and allocation. We show that the algorithm will converge to a local minimum and then present a procedure for finding the global minimum solution.     

NLPQL: A fortran subroutine solving constrained nonlinear programming problems

NLPQL is a FORTRAN implementation of a sequential quadratic programming method for solving nonlinearly constrained optimization problems with differentiable objective and constraint functions. At each iteration, the search direction is the solution of a quadratic programming subproblem. This paper discusses the organization of NLPQL, including the formulation of the subproblem and the information that must be provided by a user. A summary is given of the performance of different algorithmic options of NLPQL on a collection of test problems (115 hand-selected or application problems, 320 randomly generated problems). The performance of NLPQL is compared with that of some other available codes.     

Selective lighting up of segments around Gly,Ala and Ser/Thr in proteins

Direct detection of ¹³C nucleus can be used as a valuable alternative where ¹H detection poses a challenge due to relaxation effects, chemical exchange and poor chemical shift dispersion. In this context, we have designed a suite of 2D ¹³C^α‐detected hNCA experiments that provide sequential correlations of ¹³C^α with ¹⁵N on one hand and efficient spectroscopic labeling of certain groups of residues, namely, Gly, Ala, Ser and Thr, on the other. These residues act as checkpoints in the sequential walk, which in turn offer new possibilities of backbone assignment of small proteins from a set of 2D experiments, thereby providing great economy in terms of spectrometer time. The direct identification of peptide segments around Gly, Ala, Ser and Thr residues along a protein chain will be highly valuable for deriving important information on sites of ligand binding, phosphorylation, inhibitor/substrate binding, understanding protein folding pathways, comprehending local conformational dynamics etc. without having to obtain complete sequence‐specific assignments, which can be time consuming and at times formidable, especially in large proteins. We have illustratively demonstrated the multifaceted applications of these variants of 2D experiments on ubiquitin and M‐crystallin. We foresee that these 2D hNCA experiments will provide economic and efficient strategies for studying the structure and function of proteins. Copyright © 2012 John Wiley & Sons, Ltd.     

Femtosecond transient absorption with chirped pump and supercontinuum probe: Perturbative calculation of transient spectra with general lineshape functions, and simplifications

Femtosecond transient UV/vis absorption spectra of molecules in solution show vibronic structure initially while pump and probe pulses overlap, superimposed on bands which broaden and shift on several time scales. Third-order perturbation theory is used simulate and understand such spectra under experimental conditions, i.e., with chirped pump pulses and 40–80 fs pump/probe correlation time. The electronic system is coupled to a solvent bath whose fluctuations enter through a lineshape function g(t). This approach has two advantages. (i) In the general case when g(t) is modelled realistically it provides a distinction of coherent and sequential contributions to early transient spectra. The time-zero stimulated emission band can be extracted, giving access to the relaxation function for the emission frequency. (ii) For limiting forms of g(t) corresponding to the Bloch approximation and to inhomogeneous broadening the threefold time integrals underlying the theory reduce to a single integral. In such cases the lineshape formulation of transient absorption spectra can be used for data fitting.