Differential density matrix overlap: an index for assessment of electron correlation in atoms and molecules

Summary A new index, called the differential density matrix overlap (DDMO), is proposed for assessment of the electron correlation effects in atoms and molecules. DDMO can be easily calculated as the negative value of the correlation energy derivative with respect to the relative position of the occupied and virtual orbitals. DDMO is transparent to physical interpretation. It can serve as a tool for analyzing the accuracy of approximate electron correlation methods and the validity of the Hartree-Fock wavefunction as the zeroth-order approximation. The properties of DDMO are discussed using test calculations on 11 atoms and molecules as an example.     

正定矩阵标准型的复合矩阵的一般形式

实对称正定矩阵的复合矩阵正定性的研究已有结论,但对于一般意义下的正定矩阵的复合矩阵是否仍然是正定的研究需要利用一般的正定矩阵的标准形的复合矩阵进行讨论,给出了一般公式及具体算法,为讨论其复合矩阵的正定性提供了基础条件.     

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本文研究了独立随机变量之和的绝对矩的几个性质, 其中包括$\ep|X+Y|-\ep|X-Y|$的表达式, 这里$X$和$Y$是相互独立的随机变量.     

表面细分技术在二维声辐射和声散射中的应用

把表面细分技术应用于求解边界积分方程，既能把CAD模型直接用于边界元分析，又能精确描述复杂的边界几何形状，实现网格自动加密和形函数自动升阶，满足误差要求。把它应用于简单的二维声辐射和声散射，结果表明对提高边界元方法的计算精度是有效的。     

Sparse generalized Fourier transforms

Block-diagonalization of sparse equivariant discretization matrices is studied. Such matrices typically arise when partial differential equations that evolve in symmetric geometries are discretized via the finite element method or via finite differences. By considering sparse equivariant matrices as equivariant graphs, we identify a condition for when block-diagonalization via a sparse variant of a generalized Fourier transform (GFT) becomes particularly simple and fast. Characterizations for finite element triangulations of a symmetric domain are given, and formulas for assembling the block-diagonalized matrix directly are presented. It is emphasized that the GFT preserves symmetric (Hermitian) properties of an equivariant matrix. By simulating the heat equation at the surface of a sphere discretized by an icosahedral grid, it is demonstrated that the block-diagonalization is beneficial. The gain is significant for a direct method, and modest for an iterative method. A comparison with a block-diagonalization approach based upon the continuous formulation is made. It is found that the sparse GFT method is an appropriate way to discretize the resulting continuous subsystems, since the spectrum and the symmetry are preserved. AMS subject classification (2000)  43A30, 65T99, 20B25     

超立方体的Laplace矩阵的谱

本文解决了超立方体的Laplace矩阵的谱问题．n维超立方体Q。的Laplace矩阵L（Q）的谱specL（Qn）。[0 2 4…2n Cn^0 Cn^1 Cn^2 … Cn^n],．其中2t（t=0，1，2，…，n）为L（Qn）的n＋1个不同的特征值，二项式系数Cn为特征值2t的重数．     

Pascal矩阵与Vandermonde矩阵的关系

EI-Mikkawy M证明了对称Pascal矩阵Q_n和Vlandermonde矩阵V_n之间满足矩阵方程Q_n=T_nV_n,这里T_n是一个随机矩阵。本文证明了随机矩阵T_n能够分解成第一类Stirling矩阵和对角矩阵的乘积,得到了矩阵T_n的元素之间的递推关系,从而回答了EI-Mikkawy M的一个公开问题。同时得到了一些与Stirling数相关的组合恒等式。     

二维非正交坐标斜方格金属光子带隙结构

金属光子带隙结构在高能加速器、微波真空电子器件和太赫兹波源等方面具有重要的应用前景.基于实空间传输矩阵理论，详细研究了非正交坐标系下二维斜方格金属光子带隙结构，给出了计算横电模、横磁模完全带隙结构的一般公式，并分析了填充系数、任意斜角及金属柱横截面对带隙结构的影响.计算结果在退化为正方格情况下时，与其他方法的计算结果取得很好的一致. 关键词： 光子晶体 金属光子带隙 传输矩阵法 微波真空电子器件     

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.