Generalizations of Slater's constraint qualification for infinite convex programs

In this paper we study constraint qualifications and duality results for infinite convex programs (P) = inf{f(x): g(x) – S, x C}, whereg = (g ₁,g ₂) andS = S ₁ ×S ₂,S _i are convex cones,i = 1, 2,C is a convex subset of a vector spaceX, andf andg _i are, respectively, convex andS _i -convex,i = 1, 2. In particular, we consider the special case whenS ₂ is in afinite dimensional space,g ₂ is affine andS ₂ is polyhedral. We show that a recently introduced simple constraint qualification, and the so-called quasi relative interior constraint qualification both extend to (P), from the special case thatg = g ₂ is affine andS = S ₂ is polyhedral in a finite dimensional space (the so-called partially finite program). This provides generalized Slater type conditions for (P) which are much weaker than the standard Slater condition. We exhibit the relationship between these two constraint qualifications and show how to replace the affine assumption ong ₂ and the finite dimensionality assumption onS ₂, by a local compactness assumption. We then introduce the notion of strong quasi relative interior to get parallel results for more general infinite dimensional programs without the local compactness assumption. Our basic tool reduces to guaranteeing the closure of the sum of two closed convex cones.     

On laplace continued fraction for the normal integral

The Laplace continued fraction is derived through a power series. It provides both upper bounds and lower bounds of the normal tail probability % MathType!MTEF!2!1!+-% feaafeart1ev1aaatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn% hiov2DGi1BTfMBaeXafv3ySLgzGmvETj2BSbqefm0B1jxALjhiov2D% aebbfv3ySLgzGueE0jxyaibaiGc9yrFr0xXdbba91rFfpec8Eeeu0x% Xdbba9frFj0-OqFfea0dXdd9vqaq-JfrVkFHe9pgea0dXdar-Jb9hs% 0dXdbPYxe9vr0-vr0-vqpWqaaeaabiGaciaacaqabeaadaqaaqGaaO% qaaiqbfA6agzaaraaaaa!3DC0!\[\bar \Phi\](x), it is simple, it converges for x>0, and it is by far the best approximation for x3. The Laplace continued fraction is rederived as an extreme case of admissible bounds of the Mills' ratio, % MathType!MTEF!2!1!+-% feaafeart1ev1aaatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn% hiov2DGi1BTfMBaeXafv3ySLgzGmvETj2BSbqefm0B1jxALjhiov2D% aebbfv3ySLgzGueE0jxyaibaiGc9yrFr0xXdbba91rFfpec8Eeeu0x% Xdbba9frFj0-OqFfea0dXdd9vqaq-JfrVkFHe9pgea0dXdar-Jb9hs% 0dXdbPYxe9vr0-vr0-vqpWqaaeaabiGaciaacaqabeaadaqaaqGaaO% qaaiqbfA6agzaaraaaaa!3DC0!\[\bar \Phi\](x)/(x), in the family of ratios of two polynomials subject to a monotone decreasing absolute error. However, it is not optimal at any finite x. Convergence at the origin and local optimality of a subclass of admissible bounds are investigated. A modified continued fraction is proposed. It is the sharpest tail bound of the Mills' ratio, it has a satisfactory convergence rate for x1 and it is recommended for the entire range of x if a maximum absolute error of 10^-4 is required.The efforts of the author were supported by the NSERC of Canada.     

Modified AutoDock for accurate docking of protein kinase inhibitors

Protein kinases are an important class of enzymes controlling virtually all cellular signaling pathways. Consequently, selective inhibitors of protein kinases have attracted significant interest as potential new drugs for many diseases. Computational methods, including molecular docking, have increasingly been used in the inhibitor design process [1]. We have considered several docking packages in order to strengthen our kinase inhibitor work with computational capabilities. In our experience, AutoDock offered a reasonable combination of accuracy and speed, as opposed to methods that specialize either in fast database searches or detailed and computationally intensive calculations.However, AutoDock did not perform well in cases where extensive hydrophobic contacts were involved, such as docking of SB203580 to its target protein kinase p38. Another shortcoming was a hydrogen bonding energy function, which underestimated the attraction component and, thus, did not allow for sufficiently accurate modeling of the key hydrogen bonds in the kinase-inhibitor complexes.We have modified the parameter set used to model hydrogen bonds, which increased the accuracy of AutoDock and appeared to be generally applicable to many kinase-inhibitor pairs without customization. Binding to largely hydrophobic sites, such as the active site of p38, was significantly improved by introducing a correction factor selectively affecting only carbon and hydrogen energy grids, thus, providing an effective, although approximate, treatment of solvation.     

对称广义中心对称矩阵模型修正的矩阵逼近法及其扰动性

X,B是实测的位移矩阵和载荷矩阵,C是有限元方法得到的估计矩阵,给出了AX=B的对称广义中心对称矩阵解集合ζ的表达式,对于逼近问题||C-A||F=min A∈ζ||C-A||F的解A,给出了它的表达式并分析了解A的扰动性,数值结果表明方法是行之有效的.     

Thermodynamic Properties of Crystalline Cellulose Allomorphs Studied with Dispersion-Corrected Density Functional Methods

The phonon properties and thermodynamics of four crystalline cellulose allomorphs, Iα, Iβ, II, and III1, have been investigated using dispersion-corrected density functional theory (DFT). In line with experimental findings, the free energy differences between the studied cellulose allomorphs are small, less than 1 kJ/mol per atom. The calculated specific heat at constant volume (Cv) has been compared with the available experimental data in the temperature range 10–300 K. Quasiharmonic approximation has been employed to study thermodynamics and specific heat at constant pressure (Cp). For the studied temperature range of 10–400 K, the specific heat of all cellulose allomorphs shows very similar behavior. The calculated and experimental specific heat agree well at low temperatures below 100 K, but the deviation between theory and experiment increases with temperature. This may be due to increasing phonon anharmonicity as the temperature increases.     

Quantum Chaos,Random Matrices,and Irreversibility in Interacting Many-Body Quantum Systems

The Pauli master equation describes the statistical equilibration of a closed quantum system. Simplifying and generalizing an approach developed in two previous papers, we present a derivation of that equation using concepts developed in quantum chaos and random-matrix theory. We assume that the system consists of subsystems with strong internal mixing. We can then model the system as an ensemble of random matrices. Equilibration results from averaging over the ensemble. The direction of the arrow of time is determined by an (ever-so-small) coupling to the outside world. The master equation holds for sufficiently large times if the average level densities in all subsystems are sufficiently smooth. These conditions are quantified in the text, and leading-order correction terms are given.     

侧向冲击载荷下钢管混凝土结构的动力响应及参数分析

采用刚塑性结构模态分析法和数值模拟方法,对侧向冲击载荷作用下的圆截面钢管混凝土结构进行了塑性动力分析。将钢管混凝土等效为刚塑性地基梁模型,给出了钢管混凝土构件跨中侧向变形的模态解析解,得到了冲击载荷作用下影响结构最终侧向变形的无量纲参数。利用ABAQUS/Explicit软件建立了钢管混凝土结构在侧向冲击作用下的动态响应数值模型并进行了计算分析,将理论预测值和数值模拟结果与试验结果进行了交叉对比。结合量纲分析和数值模型对影响构件最终变形的几何、物理参数及初始冲量进行了分析。结果表明：理论预测值和数值模拟结果与试验结果吻合较好,结构的塑性变形与理论假定的塑性铰分布一致。构件几何参数中,长径比和径厚比对其侧向最终变形有较大影响;冲击头相对宽度可改变构件的变形模态;相比于几何参数,钢管和混凝土芯层的物理参数对构件跨中挠度的影响较小;结构的侧向变形与初始冲量成二次幂相关。最后给出了理论分析参数的适用范围。刚塑性响应模态解可较好地预测钢管混凝土结构在侧向冲击载荷作用下的塑性变形行为。

     

土中爆炸成腔问题中确定炸点状态的一种计算反求方法

提出了一种通过给定的土中爆炸成腔毁伤效应确定炸点状态的计算反求方法。该方法将确定炸点状态的反问题转化为求解爆炸毁伤效应的计算值与给定值误差函数最小的优化问题。在反求过程中,采用基于误差减小比率技术的多项式近似模型代替土中爆炸数值分析模型,以便提高反求效率。采用Tikhonov正则化方法克服反求过程中出现的病态问题。在此基础上,引入信赖域管理策略判断当前近似模型与实际模型的逼近程度,以确定最优的反求向量。炸点状态反求结果与实验结果的对比分析表明,该方法能够有效且稳定地通过给定的毁伤效应实现炸点状态的反求,这可为炸点状态的设计提供参考。     

高频强场中Kramers-Henneberger变换在狄拉克方程中的应用

在强激光场中,通过Kramers-Henneberger(KH)变换和高频近似可以将狄拉克方程的求解从一个含时问题转换成一个稳态问题来研究。以氢原子为例,详细研究了相对论框架下该稳态问题中的有效库仑势的特点,并和非相对论框架下的结果进行了比较。研究发现,由于相对论有效质量的引入,有效库仑势的分布范围并不像非相对论条件下随着激光场强度的增强单调变大,而是增加到一定值后不再变化。另外,通过比较偶极近似和非偶极近似下有效库仑势的分布,发现对高频强场,偶极近似不再适用。