On a fast direct elliptic solver by a modified Fourier method

We describe high order numerical algorithms for the solution of second order elliptic equations in rectangular domains. These algorithms are based on the Fourier method in combination with a subtraction procedure. The singularities at the corner points, arising due to non-smoothness of the boundaries, are treated explicitly using properly constructed singular corner functions. The present algorithm is a generalization of the Fast Poisson Solver developed in our previous paper. This revised version was published online in August 2006 with corrections to the Cover Date.     

The colloid-structure of semicrystalline low-density polyethylene

The length-distribution of stereoregular sequences in low-density polyethylene (LDPE) is determined by a computer-aided analysis of cp-melting curves within the framework of thermodynamics of eutectoid copolymers. Small-angle x-ray scattering patterns are then described by using the structure data derived. One of the results is that fluctuations of the mean electron-density are increasingly reduced with an increasing degree of crystallinity.Dedicated to Prof. Dr. W. Pechhold on the occasion of his 60th birthday     

透镜初级球差的横向剪切干涉条纹研究

利用玻璃平行平板构成简单的横向剪切干涉仪可以观察到单薄透镜形成的准直光束的剪切干涉条纹,由干涉条纹分布求出对应的几何像差和离焦量.用焦距为190 mm的单薄透镜做实验,实验结果与计算机模拟结果符合,说明可以从剪切干涉条纹的分布求出透镜的轴向调整误差和初级球差.     

Adaptive application of operators in standard representation

Recently adaptive wavelet methods have been developed which can be shown to exhibit an asymptotically optimal accuracy/work balance for a wide class of variational problems including classical elliptic boundary value problems, boundary integral equations as well as certain classes of noncoercive problems such as saddle point problems. A core ingredient of these schemes is the approximate application of the involved operators in standard wavelet representation. Optimal computational complexity could be shown under the assumption that the entries in properly compressed standard representations are known or computable in average at unit cost. In this paper we propose concrete computational strategies and show under which circumstances this assumption is justified in the context of elliptic boundary value problems. Dedicated to Charles A. Micchelli on the occasion of his 60th birthday Mathematics subject classifications (2000) 41A25, 41A46, 65F99, 65N12, 65N55. This work has been supported in part by the Deutsche Forschungsgemeinschaft SFB 401, the first and third author are supported in part by the European Community's Human Potential Programme under contract HPRN-CT-202-00286 (BREAKING COMPLEXITY). The second author acknowledges the financial support provided through the European Union's Human Potential Programme, under contract HPRN-CT-2002-00285 (HASSIP) and through DFG grant DA 360/4–1.     

On Numerical Solution of Shape Inverse Problems

The new method is proposed for the numerical solution of a class of shape inverse problems. The size and the location of a small opening in the domain of integration of an elliptic equation is identified on the basis of an observation. The observation includes the finite number of shape functionals. The approximation of the shape functionals by using the so-called topological derivatives is used to perform the learning process of an artificial neural network. The results of computations for 2D examples show, that the method allows to determine an approximation of the global solution to the inverse problem, sufficiently closed to the exact solution. The proposed method can be extended to the problems with an opening of general shape and to the identification problems of small inclusions. However, the mathematical theory of the proposed approach still requires futher research. In particular, the proof of global convergence of the method is an open problem.     

CRT显示器稳定性实验研究

用屏幕色度计对一台SONY-G520显示器的显色特性进行了测量,研究了其开机稳定性和短、中、长期内的色差及色度偏差。实验结果表明,开机后,显示器的亮度Y和色度x,y分别可在2h,30min和1h达到相对稳定状态,且在达到相对稳定后,在短、中、长期内的平均色差分别为0.0611,0.1469和1.2536CIELAB色差单位;在中期内,Y,x,y,L,a,b的平均偏差分别为0.0663,0.0008,0.0015,0.0695,0.4740和0.1766。通过对显示器稳定性的测量,为在对比度敏感测量和色貌模型、图像质量、图像感知模型评价等研究领域中用显示器进行实验研究奠定了基础。     

Accelerating Galerkin BEM for linear elasticity using adaptive cross approximation

The adaptive cross approximation (ACA) algorithm (Numer. Math. 2000; 86 :565–589; Computing 2003; 70 (1):1–24) provides a means to compute data‐sparse approximants of discrete integral formulations of elliptic boundary value problems with almost linear complexity. ACA uses only few of the original entries for the approximation of the whole matrix and is therefore well‐suited to speed up existing computer codes. In this article we extend the convergence proof of ACA to Galerkin discretizations. Additionally, we prove that ACA can be applied to integral formulations of systems of second‐order elliptic operators without adaptation to the respective problem. The results of applying ACA to boundary integral formulations of linear elasticity are reported. Furthermore, we comment on recent implementation issues of ACA for non‐smooth boundaries. Copyright © 2006 John Wiley & Sons, Ltd.     

A kinetic Monte Carlo method on super-lattices for the study of the defect formation in the growth of close packed structures

A modified Kinetic Lattice Monte Carlo model has been developed to predict growth rate regimes and defect formation in the case of the homo-epitaxial growth of close packed crystalline structures. The model is an improvement over standard Monte Carlo algorithms, which usually retain fixed atom positions and bond partners indicative of perfect crystal lattices. Indeed, we extend the concepts of Monte Carlo growth simulations on super-lattices containing additional sites (defect sites) with respect to those of the reference material. This extension implies a reconsideration of the energetic mapping, which is extensively presented, and allows to describe a complex phenomenology that is out of accessibility of standard stochastic approaches. Results obtained using the Kawasaki and the Bond-Counting rules for the transition probability of the Monte Carlo event are discussed in details. These results demonstrate how the defect types (local or extended), the formation mechanisms and the defect generation regimes can be characterized using our approach.     

A new cytotoxic limonoid from Odontadenia macrantha from the Suriname rainforest

Bioassay‐guided fractionation of the methanol extract of Odontadenia macrantha afforded a new limonoid, odontadenin A (1) and two known triterpenoids, lupeol (2) and α‐amyrin (3). The structure of 1 was established on the basis of 1D and 2D NMR and high‐resolution fast atom bombardment mass spectrometric data. The new compound was found to possess moderate cytotoxicity against A2780, the ovarian cancer cell line. Copyright © 2003 John Wiley & Sons, Ltd.     

A method and program for mass quantum chemical calculations of protein—ligand docking complexes

A new fast computational method for mass calculations of docking complexes by the AM1/PM3 semiempirical methods is proposed. The computation time is shortened by at least an order of magnitude compared to alternative schemes of quantum chemical calculations. The root-mean-square deviation of the AM1 calculated energies of formation of complexes from the results obtained by conventional diagonalization procedure is at most 0.4 kcal mol⁻¹. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 418–420, February, 2008.