Non‐empirical calculations of NMR indirect carbon–carbon coupling constants: 3. Polyhedranes

High‐level ab initio calculations of carbon–carbon coupling constants were carried out in tetrahedrane, prismane and cubane using the SOPPA (Second‐Order Polarization Propagator Approach) computational scheme, in good agreement with available experimental data. It was found that SOPPA performs perfectly well in combination with Dunning's correlation‐consistent basis sets augmented with inner core functions; however, no improvement was observed on adding tight s‐functions. The utmost importance of electronic correlation effects decreasing the total values of computed J(C,C) in the title compounds by a factor of ～2.0–2.5 was found. Unknown values of J(C,C) in the title polyhedranes were predicted with high reliability and the latter were treated in terms of s‐characters of carbon–carbon bonds based on the additive scheme of coupling pathways. All three compounds under study showed decreased s‐characters of their carbon–carbon bonds, which is the result of their remarkable steric strain. Copyright © 2003 John Wiley & Sons, Ltd.     

On completely nonmeasurable unions

Assume that there is no quasi-measurable cardinal not greater than 2^ω . We show that for a c. c. c. σ -ideal 𝕀 with a Borel base of subsets of an uncountable Polish space, if 𝒜 is a point-finite family of subsets from 𝕀, then there is a subfamily of 𝒜 whose union is completely nonmeasurable, i.e. its intersection with every non-small Borel set does not belong to the σ -field generated by Borel sets and the ideal 𝕀. This result is a generalization of the Four Poles Theorem (see [1]) and a result from [3]. (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

关于几类Menger型图

设Ｇ是一个简单图，若分离Ｇ的任一独立集Ｓ的最小点数等于连接Ｓ的点之间的内部不相交路的最大个数，则称Ｇ是Ｍｅｎｇｅｒ型图，本文讨论了几类Ｍｅｎｇｅｒ型图。     

Evolution towards the Maximum Clique

As is well known, the problem of finding a maximum clique in a graph isNP-hard. Nevertheless, NP-hard problems may have easy instances. This paperproposes a new, global optimization algorithm which tries to exploit favourabledata constellations, focussing on the continuous problem formulation: maximizea quadratic form over the standard simplex. Some general connections of thelatter problem with dynamic principles of evolutionary game theory areestablished. As an immediate consequence, one obtains a procedure whichconsists (a) of an iterative part similar to interior-path methods based on theso-called replicator dynamics; and (b) a routine to escape from inefficient,locally optimal solutions. For the special case of finding a maximum clique ina graph where the quadratic form arises from a regularization of the adjacencematrix, part (b), i.e. escaping from maximal cliques not of maximal size, isaccomplished with block pivoting methods based on (large) independent sets,i.e. cliques of the complementary graph. A simulation study is included whichindicates that the resulting procedure indeed has some merits.     

Convexity estimates for nonlinear elliptic equations and application to free boundary problems

We prove the convexity of the set which is delimited by the free boundary corresponding to a quasi-linear elliptic equation in a 2-dimensional convex domain. The method relies on the study of the curvature of the level lines at the points which realize the maximum of the normal derivative at a given level, for analytic solutions of fully nonlinear elliptic equations. The method also provides an estimate of the gradient in terms of the minimum of the (signed) curvature of the boundary of the domain, which is not necessarily assumed to be convex.     

A local error estimate of the method of multi-scale asymptotic expansions for elliptic problems with rapidly oscillatory coefficients

In this paper, on basis of [O.A. Oleinik, A.S. Shamaev, G.A. Yosifian, Mathematical Problems in Elasticity and Homogenization, North-Holland, Amsterdam, 1992], we present a local error estimate of the method of multi-scale asymptotic expansions for second order elliptic problems with rapidly oscillatory coefficients.     

基于多项式组主项解耦消元法的几何定理机器证明

基于多项式组主项解耦消元法 ,将几何定理的假设条件 (多项式组 PS)化为主项只含主变元的三角型多项式组 DTS,可得到定理命题成立的不含变元的非退化条件 ,即充分必要或更接近充分必要的非退化条件 .由于多项式主系数不含变元 ,已不存在 DTS多项式之间的约化问题 ,故方法有普遍意义 .文中例为西姆松定理的机器证明 .     

An immersed finite element space and its approximation capability

This article discusses an immersed finite element (IFE) space introduced for solving a second‐order elliptic boundary value problem with discontinuous coefficients (interface problem). The IFE space is nonconforming and its partition can be independent of the interface. The error estimates for the interpolation of a function in the usual Sobolev space indicate that this IFE space has an approximation capability similar to that of the standard conforming linear finite element space based on body‐fit partitions. Numerical examples of the related finite element method based on this IFE space are provided. © 2004 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 20: 338–367, 2004     

Anisotropic mesh adaptation for numerical solution of boundary value problems

We present an efficient mesh adaptation algorithm that can be successfully applied to numerical solutions of a wide range of 2D problems of physics and engineering described by partial differential equations. We are interested in the numerical solution of a general boundary value problem discretized on triangular grids. We formulate a necessary condition for properties of the triangulation on which the discretization error is below the prescribed tolerance and control this necessary condition by the interpolation error. For a sufficiently smooth function, we recall the strategy how to construct the mesh on which the interpolation error is below the prescribed tolerance. Solving the boundary value problem we apply this strategy to the smoothed approximate solution. The novelty of the method lies in the smoothing procedure that, followed by the anisotropic mesh adaptation (AMA) algorithm, leads to the significant improvement of numerical results. We apply AMA to the numerical solution of an elliptic equation where the exact solution is known and demonstrate practical aspects of the adaptation procedure: how to control the ratio between the longest and the shortest edge of the triangulation and how to control the transition of the coarsest part of the mesh to the finest one if the two length scales of all the triangles are clearly different. An example of the use of AMA for the physically relevant numerical simulation of a geometrically challenging industrial problem (inviscid transonic flow around NACA0012 profile) is presented. © 2004 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2004.