Converged properties of clean metal surfaces by all-electron first-principles calculations

All-electron full-potential linearized augmented plane-wave calculations of the surface energy, work function, and interlayer spacings of close-packed metal surfaces are presented, in particular, for the free-electron-like metal surfaces, Mg(0 0 0 1) and Al(1 1 1), and for the transition metal surfaces, Ti(0 0 0 1), Cu(1 1 1), Pd(1 1 1), and Pt(1 1 1). We investigate the convergence of the surface energy as a function of the number of layers in the slab, using the Cu(1 1 1) surface as an example. The results show that the surface energy, as obtained using total energies of the slab and bulk from separate calculations, converges well with respect to the number of layers in the slab. Obviously, it is necessary that bulk and surface calculations are performed with the same high accuracy. Furthermore, we discuss the performance of the local-density and generalized gradient approximations for the exchange-correlation functional in describing the various surface properties.     

阻尼落体运动的分析力学研究

应用分析力学理论和方法,研究了两种情况下的阻尼落体运动:1)阻力大小与速度成正比;2)阻力大小与速度平方成正比.对两种运动分别给出了等效的Lagrange函数和Hamilton函数,并应用第一积分法、点变换法、正则变换法和Ham-ilton-Jacobi方程法等不同的求解方法进行了求解.     

基于扩散势能和自由体积的自扩散系数模型

在考虑自由体积和局部临界扩散势能的基础上,提出一种新的计算自扩散系数模型,并给出新模型中各个因子物理含义．同时还提出一种计算局部临界扩散势能的新方法,并应用于新模型．另外将衍生van der Waals状态方程应用于求解自由体积,式中所需径向分布函数由Morsali-Goharshadi方程得到．在相同条件下,新模型比原自由体积模型更准确．     

CuX(X=Al, Ga, In)分子的势能函数与稳定性的密度泛函研究

根据原子分子反应静力学原理导出了CuX(X=Al,Ga,In) 分子基态电子状态及其离解极限,并在B3LYP/LANL2DZ水平上计算了平衡几何、振动频率和解离能.利用Murrell-Sorbie 函数拟合出了解析势能函数,并计算出光谱参数和力常数.计算结果表明该分子体系是稳定存在的,其稳定性排序为 CuAl＞CuGa＞CuIn.     

Liouville theorem and coupling on negatively curved Riemannian manifolds

By using probabilistic approaches, Liouville theorems are proved for a class of Riemannian manifolds with Ricci curvatures bounded below by a negative function. Indeed, for these manifolds we prove that all harmonic functions (maps) with certain growth are constant. In particular, the well-known Liouville theorem due to Cheng for sublinear harmonic functions (maps) is generalized. Moreover, our results imply the Brownian coupling property for a class of negatively curved Riemannian manifolds. This leads to a negative answer to a question of Kendall concerning the Brownian coupling property.     

One-Parameter Fixed-Point Theory and Gradient Flows of Closed 1-Forms

We use the one-parameter fixed-point theory of Geoghegan and Nicas to get information about the closed orbit structure of transverse gradient flows of closed 1-forms on a closed manifold M. We define a noncommutative zeta function in an object related to the first Hochschild homology group of the Novikov ring associated to the 1-form and relate it to the torsion of a natural chain homotopy equivalence between the Novikov complex and a completed simplicial chain complex of the universal cover of M.     

不倒翁的力学分析

从力学上对不倒翁进行了分析，得出了对其配重位置的限定条件及其微振动的周期公式。     

On Extracting Maximum Stable Sets in Perfect Graphs Using Lovász's Theta Function

We study the maximum stable set problem. For a given graph, we establish several transformations among feasible solutions of different formulations of Lovász's theta function. We propose reductions from feasible solutions corresponding to a graph to those corresponding to its induced subgraphs. We develop an efficient, polynomial-time algorithm to extract a maximum stable set in a perfect graph using the theta function. Our algorithm iteratively transforms an approximate solution of the semidefinite formulation of the theta function into an approximate solution of another formulation, which is then used to identify a vertex that belongs to a maximum stable set. The subgraph induced by that vertex and its neighbors is removed and the same procedure is repeated on successively smaller graphs. We establish that solving the theta problem up to an adaptively chosen, fairly rough accuracy suffices in order for the algorithm to work properly. Furthermore, our algorithm successfully employs a warm-start strategy to recompute the theta function on smaller subgraphs. Computational results demonstrate that our algorithm can efficiently extract maximum stable sets in comparable time it takes to solve the theta problem on the original graph to optimality. This work was supported in part by NSF through CAREER Grant DMI-0237415. Part of this work was performed while the first author was at the Department of Applied Mathematics and Statisticsat Stony Brook University, Stony Brook, NY, USA.     

基于SVM局部后验概率融合方法研究

研究了基于支持向量机的后验概率的应用,提出了对样本集进行分解,以产生局部后验概率,根据模式的稳健性对局部后验概率进行凸组合融合的方法.     

The Cross-Entropy Method for Continuous Multi-Extremal Optimization

In recent years, the cross-entropy method has been successfully applied to a wide range of discrete optimization tasks. In this paper we consider the cross-entropy method in the context of continuous optimization. We demonstrate the effectiveness of the cross-entropy method for solving difficult continuous multi-extremal optimization problems, including those with non-linear constraints.