On Poincaré-Friedrichs Type Inequalities for the Broken Sobolev Space ${\rm W}^{2,1}$

We are concerned with the derivation of Poincaré-Friedrichs type inequalities in the broken Sobolev space $W^{2,1}$($Ω$; $\mathcal{T}_h$) with respect to a geometrically conforming, simplicial triagulation $\mathcal{T}_h$ of a bounded Lipschitz domain $Ω$ in $\mathbb{R}^d$ , $d$ $∈$ $\mathbb{N}$. Such inequalities are of interest in the numerical analysis of nonconforming finite element discretizations such as ${\rm C}^0$ Discontinuous Galerkin (${\rm C}^0$${\rm DG}$) approximations of minimization problems in the Sobolev space $W^{2,1}$($Ω$), or more generally, in the Banach space $BV^2$($Ω$) of functions of bounded second order total variation. As an application, we consider a ${\rm C}^0$${\rm DG}$ approximation of a minimization problem in$BV^2$($Ω$) which is useful for texture analysis and management in image restoration.     

经典一维装箱问题近似算法的研究进展

自20世纪70年代开始,随着计算复杂性理论的建立,近似算法逐渐成为组合优化的重要研究方向。作为第一批研究对象,装箱问题引起了组合优化领域学者的极大关注。装箱问题模型简单、拓展性强,广泛出现在各种带容量约束的资源分配问题中。除了在物流装载和材料切割等方面愈来愈重要的应用外,装箱算法的任何理论突破都关乎到整个组合优化领域的发展。直到今天,对装箱问题近似算法的研究仍如火如荼。本文主要针对一维模型,简述若干经典Fit算法的发展历程,分析基于线性规划松弛的近似方案的主要思路,总结当前的研究现状并对未来的研究提供一些参考建议。     

A Finite Element Algorithm for Nematic Liquid Crystal Flow Based on the Gauge-Uzawa Method

In this paper,we present a finite element algorithm for the time-dependent nematic liquid crystal flow based on the Gauge-Uzawa method.This algorithm combines the Gauge and Uzawa methods within a finite element variational formulation,which is a fully discrete projection type algorithm,whereas many projection methods have been studied without space discretization.Besides,error estimates for velocity and molecular orientation of the nematic liquid crystal flow are shown.Finally,numerical results are given to show that the presented algorithm is reliable and confirm the theoretical analysis.     

Random-phase approximation correlation methods for molecules and solids

Random-phase approximation (RPA) correlation methods based on Kohn–Sham density-functional theory and Hartree–Fock are derived using the adiabatic-connection fluctuation dissipation theorem. It is shown that the correlation energy within the adiabatic-connection fluctuation-dissipation theorem is exact in a Kohn–Sham framework while for Hartree–Fock reference states this is not the case. This shows that Kohn–Sham reference states are probably better suited to describe electron correlation for use in RPA methods than Hartree–Fock reference states. Both, Kohn–Sham and Hartree–Fock RPA methods are related to each other both by comparing the underlying correlation functionals and numerically through the comparison of total energies and reaction energies for a set of small organic molecules.     

An accurate theory for the square-well potential: from long to short well width

Density function theory (DFT) is combined with the first-order mean spherical approximation (FMSA) to study the radial distribution function (RDF) of the square-well (SW) potential. The combination (DFT + FMSA) is based on the direct correlation function (DCF) of the FMSA. Upon comparison with computer simulation data, DFT + FMSA is shown to give better performance than FMSA for mid- and long-range attractions. For short-range and very short-range attractions, the theory successfully corrects the deficiencies of the original FMSA. Comparisons include the evaluation of contact values, gap height at a discontinuity and profiles of the RDF. This work provides an accurate and consistent way to handle the SW potential.     

Self-similar propagation region in passive optical fibers based on low-order approximation

For the first time, we numerically demonstrate that similaritons in passive fibers can only propagate with parabolic profile without oscillations in a limited self-similar propagation region when low-order approximation is applied. Dispersion-decreasing fiber (DDF) and nonlinearity increasing fiber (NIF) are used here to generate self-similar pulse in different passive ways. Moreover, we put forward several self-similar features to judge effective similariton propagation and determine self-similar region by numerical simulations and waveform observation. Finally we compare in DDF and NIF the dependence of these regions on incident pulse and fiber parameters in order to obtain parabolic similariton more effectively and steadily. These results extend the low-order propagation properties in passive fibers and are beneficial for the generation of high-quality similariton pulse by parameter selection in experimental studies and practical applications.     

Zr4Al2高压下热动力学性质的第一性原理研究

本文主要通过平面波赝势密度泛函理论的第一性原理计算方法,采用了广义梯度近似（GGA）交换相关函数,研究了六角结构的Zr4Al2的EOS态方程和热动力学性质。通过采用了声子效应的准谐近似德拜模型,我们成功得到了晶胞体积V随温度以及V/V0、德拜温度Θ、热熔CV 随压强P的变化关系。另外,我们还研究了热膨胀系数α及格林参数γ随温度和压强的变化关系,计算结果表明格林参数和热膨胀系数随温度的升高而增加,但是在较高的温度下,热膨胀系数几乎不受温度的影响。     

理论计算电子碰撞氢分子(e,2e)反应的三重微分截面

通过发展的分子畸变波玻恩近似（MDWBA）方法,把坐标空间的分子多中心问题转化为动量空间的单中心问题,入射电子、散射电子以及被电离电子的波函数都使用了畸变波表象,经过求解动量空间Lippmann-Schwinger方程获得电子的畸变波函数。应用MDWBA方法计算了共面非对称动力学条件下入射能量为100eV 的电子碰撞氢分子（e,2e）反应的三重散射微分截面,并与其它理论和实验结果进行了比较。MDWBA方法的计算结果与实验结果符合的很好。     

理论研究激光强度对H2+分子高次谐波产生的影响

本文通过求解非波恩-奥本海默近似条件下的一维含时薛定谔方程来研究脉冲强度对H₂⁺分子高次谐波的影响.由于干涉相消,在啁啾激光场的条件下在谐波谱中出现了干涉最小值.我们用全量子方法计算的时频分布图分析了分子高次谐波产生中的微观机制.此外,数值计算结果显示随着脉冲强度的增加电子的有质动力势随之增加,同时干涉最小值的位置移向谐波的高阶部分.     

Lower and upper orientable strong radius and strong diameter of complete k-partite graphs

For two vertices u and v in a strong digraph D, the strong distance sd(u,v) between u and v is the minimum size (the number of arcs) of a strong sub-digraph of D containing u and v. For a vertex v of D, the strong eccentricity se(v) is the strong distance between v and a vertex farthest from v. The strong radius srad(D) (resp. strong diameter sdiam(D)) is the minimum (resp. maximum) strong eccentricity among the vertices of D. The lower (resp. upper) orientable strong radius srad(G) (resp. SRAD(G)) of a graph G is the minimum (resp. maximum) strong radius over all strong orientations of G. The lower (resp. upper) orientable strong diameter sdiam(G) (resp. SDIAM(G)) of a graph G is the minimum (resp. maximum) strong diameter over all strong orientations of G. In this paper, we determine the lower orientable strong radius and diameter of complete k-partite graphs, and give the upper orientable strong diameter and the bounds on the upper orientable strong radius of complete k-partite graphs. We also find an error about the lower orientable strong diameter of complete bipartite graph K_m,n given in [Y.-L. Lai, F.-H. Chiang, C.-H. Lin, T.-C. Yu, Strong distance of complete bipartite graphs, The 19th Workshop on Combinatorial Mathematics and Computation Theory, 2002, pp. 12-16], and give a rigorous proof of a revised conclusion about sdiam(K_m,n).