LOBSTER: Local orbital projections,atomic charges,and chemical-bonding analysis from projector-augmented-wave-based density-functional theory

We present an update on recently developed methodology and functionality in the computer program Local Orbital Basis Suite Toward Electronic-Structure Reconstruction (LOBSTER) for chemical-bonding analysis in periodic systems. LOBSTER is based on an analytic projection from projector-augmented wave (PAW) density-functional theory (DFT) computations (Maintz et al., J. Comput. Chem. 2013 , 34, 2557), reconstructing chemical information in terms of local, auxiliary atomic orbitals and thereby opening the output of PAW-based DFT codes to chemical interpretation. We demonstrate how LOBSTER has been improved by taking into account time-reversal symmetry, thereby speeding up the DFT and LOBSTER calculations by a factor of 2. Over the recent years, the functionalities have also been continually expanded, including accurate projected densities of states (DOSs), crystal orbital Hamilton population (COHP) analysis, atomic and orbital charges, gross populations, and the recently introduced k -dependent COHP. The software is offered free-of-charge for non-commercial research.     

正交约束下的D-最优试验设计

针对一类因素间具有正交约束的回归模型的试验设计问题,以D-最优为准则,以加速度计试验设计为背景,从试验点的均衡分布原则出发,以不同试验环境下合加速度大小为依据,给出了不同环境下球内接正多面体的试验方法,通过进一步计算和深入分析表明,单球面时为避免信息矩阵降秩应采用不同安装方式,降低模型维数以达到试验目的;两球面下试验设计的优劣与两个半径的大小有关,半径越大计划越优,而且信息矩阵的秩最大时两个球半径之间呈近似线性关系.试验结果的优劣还受到初始安装位置的影响,为了达到最优化,应使合加速度方向与加速度计的某个轴同向.     

Nonlinear equations for the recurrence coefficients of discrete orthogonal polynomials

We study polynomials orthogonal on a uniform grid. We show that each weight function gives two potentials and each potential leads to a structure relation (lowering operator). These results are applied to derive second order difference equations satisfied by the orthogonal polynomials and nonlinear difference equations satisfied by the recursion coefficients in the three-term recurrence relations.     

A two‐level finite element method for the stationary Navier‐Stokes equations based on a stabilized local projection

In this article, we propose a two‐level finite element method to analyze the approximate solutions of the stationary Navier‐Stokes equations based on a stabilized local projection. The local projection allows to circumvent the Babuska‐Brezzi condition by using equal‐order finite element pairs. The local projection can be used to stabilize high equal‐order finite element pairs. The proposed method combines the local projection stabilization method and the two‐level method under the assumption of the uniqueness condition. The two‐level method consists of solving a nonlinear equation on the coarse mesh and solving a linear equation on fine mesh. The nonlinear equation is solved by the one‐step Newtonian iteration method. In the rest of this article, we show the error analysis of the lowest equal‐order finite element pair and provide convergence rate of approximate solutions. Furthermore, the numerical illustrations coincide with the theoretical analysis expectations. From the view of computational time, the results show that the two‐level method is effective to solve the stationary Navier‐Stokes equations. © 2009 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2011     

具有特殊伸缩矩阵的三元不可分正交小波的构造

多元小波分析是分析和处理多维数字信号的有力工具.不可分多元小波被广泛地应用在模式识别、纹理分析和边缘检测等领域.给出了构造具有伸缩矩阵(101-1-110-10)的紧支撑三元不可分正交小波的算法,利用该算法得到的小波函数继承了来源于尺度函数和符号函数的对称性和消失矩性质,从而为这类小波在信号处理方面的应用提供了便利.最后给出了数值算例.     

基于投影寻踪分类模型的高管团队战略协同分析

着眼于企业高管团队战略协同系统所蕴含的学术与实践价值,研究系统效能重于高管团队自身的作为,关注系统优化则更重于传统模式下高管团队的内部建设.本文首先探究了高管团队与企业战略的协同机理;然后将基于实码加速遗传算法的投影寻踪分类模型技术引入子系统及子系统序参量的权重计算和有序度评价,提出了新的协同度评价方法,建立了高管团队的战略协同度评价模型;应用该模型对S企业进行了实例研究,印证了模型的可操作性.企业高管团队的战略协同度评价结果有助于识别具体企业高管团队战略协同进程中的制约要素,从而有针对性地提出优化对策.     

水资源短缺风险因子的筛选模型

水资源短缺评价首先需要确定指标体系,投影寻踪模型与灰色关联度法相结合,可以有效地筛选出水资源短缺风险因子,为进一步进行风险评价奠定了基础,同时也为制定风险的防范措施和对策提供了理论依据.综合应用这两种模型,对北京市2001～2009年的水资源短缺风险进行研究,结果表明:降水量、日照时数、雨日数、单位GDP污水排放量、人均GDP、工业总产值占有率、污水处理率和水循环使用率这8个指标是北京市水资源短缺的主要风险因子.     

Shrinking Projection Methods for a Family of Quasi-φ-Strict Asymptotically Pseudo-Contractions in Banach Spaces

The purpose of this article is to propose a shrinking projection method and prove a strong convergence theorem for a family of quasi-φ-strict asymptotically pseudo-contractions. Its results hold in reflexive, strictly convex, smooth Banach spaces with the property (K). The results of this paper improve and extend the results of Matsushita and Takahashi, Marino and Xu, Zhou and Gao and others.     

A priori reduction method for solving the two-dimensional Burgers’ equations

The two-dimensional Burgers’ equations are solved here using the A Priori Reduction method. This method is based on an iterative procedure which consists in building a basis for the solution where at each iteration the basis is improved. The method is called a priori because it does not need any prior knowledge of the solution, which is not the case if the standard Karhunen-Loéve decomposition is used. The accuracy of the APR method is compared with the standard Newton-Raphson scheme and with results from the literature. The APR basis is also compared with the Karhunen-Loéve basis.     

A study of Galerkin method for the heat convection equations

This article investigates the Galerkin method for an initial boundary value problem for heat convection equations. The new error estimates for the approximate solutions and their derivatives in strong norm are obtained.