硅和锗纳米线的原子排布和电荷分布的密度泛函紧束缚方法研究

低维硅锗材料是制备纳米电子器件的重要候选材料，是研发高效率、低能耗和超高速新一代纳米电子器件的基础材料之一，有着潜在的应用价值。采用密度泛函紧束缚方法分别对厚度相同、宽度在0.272 nm~0.554 nm之间的硅纳米线和宽度在0.283 nm~0.567 nm之间的锗纳米线的原子排布和电荷分布进行了计算研究。硅、锗纳米线宽度的改变使原子排布，纳米线的原子间键长和键角发生明显改变。纳米线表层结构的改变对各层内的电荷分布产生重要影响。纳米线中各原子的电荷转移量与该原子在表层内的位置相关。纳米线的尺寸和表层内原子排列结构对体系的稳定性产生重要影响。     

基于Kronecker型替换的黑盒多项式稀疏插值

本文基于新的Kronecker型替换,给出两个由黑盒表示的稀疏多项式的新确定性插值算法.令f∈R[x1,……,xn]是一个稀疏黑盒多项式,其次数上界为D.当R是C或者是有限域时,相对于已有算法,新算法具有更好的计算复杂度或者关于D的复杂度更低.特别地,对于一般黑盒模型,D是复杂度中的主要因素,而在所有的确定性算法中,本文的第二个算法的复杂度关于D是最低的.     

Spectral estimates for saddle point matrices arising in weak constraint four‐dimensional variational data assimilation

We consider the large sparse symmetric linear systems of equations that arise in the solution of weak constraint four‐dimensional variational data assimilation, a method of high interest for numerical weather prediction. These systems can be written as saddle point systems with a 3 × 3 block structure but block eliminations can be performed to reduce them to saddle point systems with a 2 × 2 block structure, or further to symmetric positive definite systems. In this article, we analyse how sensitive the spectra of these matrices are to the number of observations of the underlying dynamical system. We also obtain bounds on the eigenvalues of the matrices. Numerical experiments are used to confirm the theoretical analysis and bounds.     

Approximate inverse computation using Frobenius inner product

Parallel preconditioners are presented for the solution of general linear systems of equations. The computation of these preconditioners is achieved by orthogonal projections related to the Frobenius inner product. So, min_M∈??∥AM?I∥ _F and matrix M₀∈?? corresponding to this minimum (?? being any vectorial subspace of ??_n(?)) are explicitly computed using accumulative formulae in order to reduce computational cost when subspace ?? is extended to another one containing it. Every step, the computation is carried out taking advantage of the previous one, what considerably reduces the amount of work. These general results are illustrated with the subspace of matrices M such that AM is symmetric. The main application is developed for the subspace of matrices with a given sparsity pattern which may be constructed iteratively by augmenting the set of non‐zero entries in each column. Finally, the effectiveness of the sparse preconditioners is illustrated with some numerical experiments. Copyright © 2002 John Wiley & Sons, Ltd.     

Numerical solutions of the shallow water equations with discontinuous bed topography

A simple scheme is developed for treatment of vertical bed topography in shallow water flows. The effect of the vertical step on flows is modelled with the shallow water equations including local energy loss terms. The bed elevation is denoted with z_b^‐ for the left and z_b⁺ for the right values at each grid point, hence exactly representing a discontinuity in the bed topography. The surface gradient method (SGM) is generalized to reconstruct water depths at cell interfaces involving a vertical step so that the fluxes at the cell interfaces can accurately be calculated with a Riemann solver. The scheme is verified by predicting a surge crossing a step, a tidal flow over a step and dam‐break flows on wet/dry beds. The results have shown good agreements compared with analytical solutions and available experimental data. The scheme is efficient, robust, and may be used for practical flow calculations. Copyright © 2002 John Wiley & Sons, Ltd.     

Pediatric Laryngotracheal Stenosis and Airway Reconstruction: A Review of Voice Outcomes, Assessment, and Treatment Issues

Laryngotracheal stenosis is defined as a congenital or acquired narrowing of the airway. Congenital causes may include subglottic membranous or cartilaginous narrowing. Acquired causes may include trauma due to prolonged endotracheal or tracheal intubation or laryngotracheal injury. Although advances have been made over the past 30 years in reconstructive surgeries to improve airway patency in these patients, long-term laryngeal function for voice production is not well defined in this population. This review examines causes, symptoms and signs, and methods for diagnosing laryngotracheal stenosis. Surgical management procedures are briefly summarized. The current literature on voice outcomes is summarized. The predominant voice characteristics in the population are presented, although results are challenged by the heterogeneity of voice presentation and paucity of data from instrumental measures. Considerations for subjective and instrumental assessment, measures of quality of life, instrumental methods, and treatment options specific to the needs of this population are discussed. Research strategies to identify long-term outcomes of surgical and behavioral treatments in this population are posed.     

天文斑点成像技术中的噪声影响分析

为进一步说明天文像复原新方法-迭代位移叠加法的性质，对探测器的附加噪声在斑点干涉术、斑点掩模法和迭代位移叠加法中的影响分别进行了分析。结果表明：在斑点掩模法中，复杂的噪声高阶矩统计被引入了重谱的噪声偏差，因此对噪声极为敏感，使数据处理更加复杂化；与斑点掩模法相比，迭代位移叠加法仅涉及对噪声的一阶矩统计平均，所以此新方法的特点是对噪声不敏感，具有图像复原处理过程简单快捷的优越性。     

Approximate Inverse Preconditioners for Some Large Dense Random Electrostatic Interaction Matrices

A sparse mesh-neighbour based approximate inverse preconditioner is proposed for a type of dense matrices whose entries come from the evaluation of a slowly decaying free space Green’s function at randomly placed points in a unit cell. By approximating distant potential fields originating at closely spaced sources in a certain way, the preconditioner is given properties similar to, or better than, those of a standard least squares approximate inverse preconditioner while its setup cost is only that of a diagonal block approximate inverse preconditioner. Numerical experiments on iterative solutions of linear systems with up to four million unknowns illustrate how the new preconditioner drastically outperforms standard approximate inverse preconditioners of otherwise similar construction, and especially so when the preconditioners are very sparse. AMS subject classification (2000) 65F10, 65R20, 65F35, 78A30     

Tomographic reconstruction using heuristic Monte Carlo methods

A tomographic reconstruction method based on Monte Carlo random searching guided by the information contained in the projections of radiographed objects is presented. In order to solve the optimization problem, a multiscale algorithm is proposed to reduce computation. The reconstruction is performed in a coarse-to-fine multigrid scale that initializes each resolution level with the reconstruction of the previous coarser level, which substantially improves the performance. The method was applied to a real case reconstructing the internal structure of a small metallic object with internal components, showing excellent results.     

A new stochastic method of reconstructing porous media

We present a new stochastic method of reconstructing porous medium from limited morphological information obtained from two-dimensional micro- images of real porous medium. The method is similar to simulated annealing method in the capability of reconstructing both isotropic and anisotropic structures of multi-phase but differs from the latter in that voxels for exchange are not selected completely randomly as their neighborhood will also be checked and this new method is much simpler to implement and program. We applied it to reconstruct real sandstone utilizing morphological information contained in porosity, two-point probability function and linear-path function. Good agreement of those references verifies our developed method’s powerful capability. The existing isolated regions of both pore phase and matrix phase do quite minor harm to their good connectivity. The lattice Boltzmann method (LBM) is used to compute the permeability of the reconstructed system and the results show its good isotropy and conductivity. However, due to the disadvantage of this method that the connectivity of the reconstructed system’s pore space will decrease when porosity becomes small, we suggest the porosity of the system to be reconstructed be no less than 0.2 to ensure its connectivity and conductivity.