类铍离子低激发态等电子系列的能量、精细结构和超精细结构

采用多组态相互作用方法及Rayleigh-Ritz 变分方法，并考虑相对论修正和质量极化效应，获得了类铍离子等电子系列（Z=4-10）低激发态1s²2p2p ¹D^e和1s²2p3p ³P^e的相对论能量。同时还计算了精细结构和超精细结构。计算结果与其他理论和实验符合的很好。     

Enclosure results for quasilinear systems of variational inequalities

In this paper we consider systems of quasilinear elliptic variational inequalities, and prove the existence of minimal and maximal (in the set theoretical sense) solutions within some ordered interval of an appropriately defined pair of sub- and supersolutions. We show that the notion of sub- and supersolutions of variational inequalities introduced here is consistent with the usual notion of sub-supersolutions for (variational) equations. For weakly coupled quasimonotone systems of variational inequalities the existence of smallest and greatest solutions is proved.     

Radial and angular correlation in heliumlike ions

In the framework of nonrelativistic variational formalism a new type of basis set is proposed, to estimate separately the effect of radial and angular correlations on the ground‐state energy for helium isoelectronic sequence H^? to Ar¹⁶⁺. Effect of radial correlation is incorporated by using multiexponential functions arising from product basis sets suitably formed out of Slater‐type one‐particle orbitals. The angular correlation can be switched on by incorporating an expansion in terms of basis involving interparticle coordinates. With a set of six‐term Slater‐type one‐particle basis and five‐term interparticle expansion, the ground‐state energy of helium is estimated as ?2.9037236 (a.u.) compared with the multiterm variational estimates ?2.9037244 (a.u.) due to Pekeris and Thakkar and Smith and Drake. Matrix elements of different operators in the ground state have been calculated and found to be in good agreement with available accurate results. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003     

Stereological simulations of asymmetric polymerization in channels of bile acid inclusion compounds: A detailed analysis of the monomer arrangements in the channels

We studied simulations by computer graphics to estimate the steric mechanism of the asymmetric polymerization of prochiral diene monomers in channels of inclusion compounds of steroidal bile acids, such as deoxycholic acid (DCA) and cholic acid. We applied a hierarchization method to interpret the crystal structures of bile acids, clarifying that the chiral host molecules associated to form characteristic 2₁-helical assemblies with uneven surfaces. A detailed analysis of the uneven channels in a close-packing state indicated that there were many possible arrangements of the monomers in the channels. The plausible arrangements in the channel could explain a previous study, which showed that the polymerization in the DCA channel yielded chiral polymers with a predominant configuration from prochiral diene monomers, such as 2-methyl-trans-1,3-pentadiene. On the basis of such simulation studies of the arrangements of guest monomers in the channel, we examined a plausible steric mechanism for asymmetric inclusion polymerization. © 2004 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 42: 4648–4655, 2004     

Hollow latex particles as submicrometer reactors for polymerization in confined geometries

A method was developed for free‐radical polymerization in the confines of a hollow latex particle. Hollow particles were prepared via the dynamic swelling method from polystyrene seed and divinylbenzene and had hollows of 500–1000 nm. So that these hollow poly(divinylbenzene) particles could function as submicrometer reactors, the particles were filled with a monomer (N‐isopropylacrylamide) via the dispersion of the dried particles in the molten monomer. The monomer that was not contained in the hollows was removed by washing and gentle abrasion. Free‐radical polymerization was then initiated by γ radiolysis in the solid state. Transmission electron microscopy showed that poly(N‐isopropylacrylamide) formed in the hollow interior of the particles, which functioned as submicrometer reactors. © 2004 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 42: 5706–5713, 2004     

Generic Well-Posedness of Constrained Variational Problems Without Convexity Assumptions

In our previous work, a generic well-posedness result (with respect to variations of the integrand of the integral functional) without the convexity condition was established for a class of optimal control problems satisfying the Cesari growth condition. In this paper, we extend this generic well-posedness result to classes of constrained variational problems in which the values at the endpoints and constraint maps are also subject to variations.     

晶体微观结构的数值计算

晶体微观结构是晶体材料在特定物理条件下其多个能量极小平衔态在空间形成的某种微尺度的规则分布．几何非线性的连续介质力学理论可以用能量极小化原理来解释晶体微观结构的形成，并用Young测度来刻画平衡态各变体在空间的概率分布．定性的理解与定量地分析和计算晶体材料的微观结构对于发展和改进高级晶体功能材料，如形状记忆合金、铁电体、磁至伸缩材料等，有重要的意义．本文回顾了近年来晶体微观结构数值计算方面的最新进展．介绍了计算晶体微观结构的几种数值方法及有关的数值分析结果。     

美式期权定价中非局部问题的有限元方法

在本文中 ,我们关心的是美式期权的有限元方法 .首先 ,根据 [4 ]我们对所讨论的问题引进一个新奇的实用的方法 ,它涉及到对原问题重新形成准确的数学公式 ,使得数值解的计算可以在非常小的区域上进行 ,从而该算法计算速度快精度高 .进而 ,我们利用超逼近分析技术得到了有限元解关于 L2 -模的最优估计 .     

广义集值强非线性拟变分不等式

本文引入并研究一类新的广义集值强非线性拟变分不等式,讨论这类广义集值强非线性拟变分不等式解的存在性以及由算法所构造的迭代序列的收敛性.我们的结果改进和发展了Noor,Siddiqi和Ansari等人近期的一些主要结果.     

Formulation,Stability, and Computation of Traffic Network Equilibria as Projected Dynamical Systems

In this paper, we present a unified treatment and analysis of a dynamic traffic network model with elastic demands formulated and studied as a projected dynamical system. We propose a travel route choice adjustment process that satisfies the projected dynamical system. Under certain conditions, stability and asymptotical stability of the equilibrium patterns are then derived. Finally, two discrete-time algorithms, the Euler method and the Heun method, are proposed for the computation of the solutions, and convergence results established. The convergence results depend crucially on stability analysis. The performance of the algorithms is then illustrated on several transportation networks.