Stereochemical analysis of ferrocene and the uncertainty of fluorescence XAFS data

Methods for the quantification of statistically valid measures of the uncertainties associated with X‐ray absorption fine structure (XAFS) data obtained from dilute solutions using fluorescence measurements are developed. Experimental data obtained from 10 mM solutions of the organometallic compound ferrocene, Fe(C₅H₅)₂, are analysed within this framework and, following correction for various electronic and geometrical factors, give robust estimates of the standard errors of the individual measurements. The reliability of the refinement statistics of standard current XAFS structure approaches that do not include propagation of experimental uncertainties to assess subtle structural distortions is assessed in terms of refinements obtained for the staggered and eclipsed conformations of the C₅H₅ rings of ferrocene. Standard approaches (XFIT, IFEFFIT) give refinement statistics that appear to show strong, but opposite, preferences for the different conformations. Incorporation of experimental uncertainties into an IFEFFIT‐like analysis yield refinement statistics for the staggered and eclipsed forms of ferrocene which show a far more realistic preference for the eclipsed form which accurately reflects the reliability of the analysis. Moreover, the more strongly founded estimates of the refined parameter uncertainties allow more direct comparison with those obtained by other techniques. These XAFS‐based estimates of the bond distances have accuracies comparable with those obtained using single‐crystal diffraction techniques and are superior in terms of their use in comparisons of experimental and computed structures.     

探测器横纹误差对大孔径静态干涉成像光谱仪影响的建模与修正

大孔径静态干涉成像光谱技术在航天遥感应用中,由于探测器横纹误差影响,使获得的干涉数据无法反演光谱数据,需要对横纹误差进行修正。通过对干涉成像机理的分析,给出探测器横纹误差影响下的干涉成像模型,提出横纹误差影响下干涉数据修正方法。最后利用仪器获取的数据,对提出的修正方法进行验证,由处理结果可以看出,本文所提的修正方法可以很好的修正横纹误差对光谱的影响,提高反演光谱的精度。     

Estimates of learning rates of regularized regression via polyline functions

Based on the simplicity and calculability of polyline function, we consider, in this paper, the regularized regression learning algorithm associated with the least square loss and the set of polyline function . The target is the error analysis for the regression problem. The approach presented in the paper yields satisfactory learning rates. The rates depend on the approximation property of and on the capacity of measured by covering numbers. Under some certain conditions, the rates achieve m^?4/5 log m. Copyright © 2012 John Wiley & Sons, Ltd.     

Relation between the constant rank and the relaxed constant rank constraint qualifications

This article discusses a relation between the constant rank constraint qualification (CRCQ) and the recently proposed relaxed constant rank constraint qualification (RCRCQ). We show that a parametric constraint system satisfying the RCRCQ is locally diffeomorphic to a system satisfying the CRCQ. We use this result to extend some existing results for the CRCQ to the RCRCQ, establish a relation between the RCRCQ and the Mangasarian–Fromovitz constraint qualification, and obtain a weakened version of the Aubin property under the RCRCQ.     

Strong calmness of perturbed KKT system for a class of conic programming with degenerate solutions

ABSTRACT

This paper is concerned with the strong calmness of the KKT solution mapping for a class of canonically perturbed conic programming, which plays a central role in achieving fast convergence under situations when the Lagrange multiplier associated to a solution of these conic optimization problems is not unique. We show that the strong calmness of the KKT solution mapping is equivalent to a local error bound for the solutions to the perturbed KKT system, and is also equivalent to the pseudo-isolated calmness of the stationary point mapping along with the calmness of the multiplier set mapping at the corresponding reference point. Sufficient conditions are also provided for the strong calmness by establishing the pseudo-isolated calmness of the stationary point mapping in terms of the noncriticality of the associated multiplier, and the calmness of the multiplier set mapping in terms of a relative interior condition for the multiplier set. These results cover and extend the existing ones in Hager and Gowda [Stability in the presence of degeneracy and error estimation. Math Program. 1999;85:181–192]; Izmailov and Solodov [Stabilized SQP revisited. Math Program. 2012;133:93–120] for nonlinear programming and in Cui et al. [On the asymptotic superlinear convergence of the augmented Lagrangian method for semidefinite programming with multiple solutions. 2016, arXiv: 1610.00875v1]; Zhang and Zhang [Critical multipliers in semidefinite programming. 2018, arXiv: 1801.02218v1] for semidefinite programming.     

Gap functions for vector variational inequalities

In this article, we intend to study several scalar-valued gap functions for Stampacchia and Minty-type vector variational inequalities. We first introduce gap functions based on a scalarization technique and then develop a gap function without any scalarizing parameter. We then develop its regularized version and under mild conditions develop an error bound for vector variational inequalities with strongly monotone data. Further, we introduce the notion of a partial gap function which satisfies all, but one of the properties of the usual gap function. However, the partial gap function is convex and we provide upper and lower estimates of its directional derivative.     

基于Crouzeix-Raviart元的界面浸入有限元方法及其收敛性分析

本文对具间断系数的二阶椭圆界面问题提出一种浸入有限元方法(theimmersed finite element method), 即在界面单元上采用依赖于界面的线性多项式空间离散, 而在非界面单元上采用Crouzeix-Raviart非协调元离散. 论证表明, 该方法具有对界面问题解的最优L²-模和H¹-模收敛精度.     

A note on a Wiener process with measurement error

In this paper we give a closed form for the determinant and the inverse matrix of the covariance matrix of a Wiener process with measurement error. We will discuss its application in the analysis of degradation data for highly-reliable products.     

一个平面弹性问题的虚位移原理和Locking-Free非协调有限元方法

证明了平面弹性问题的虚位移原理,提出了一个新的非协调有限元解决纯位移边界条件下的Locking现象,该方法是Robust和Optimal,证明了能量模的收敛性,并且证明了误差估计结果与参数λ无关.