类Hartree-Fock方程的数值方法

本文的主要目的是介绍近年来大基组下的类Hartree-Fock方程数值求解的一些进展.类Hartree-Fock方程出现在Hartree-Fock理论和含杂化泛函的Kohn-Sham密度泛函理论中,是电子结构理论中一类重要的方程.该方程在复杂的化学和材料体系的电子结构计算中有广泛地应用.由于计算代价的原因,类Hartree-Fock方程一般只被用在较小规模的量子体系（含几十到几百个电子）的计算.从数学角度上讲,类Hartree-Fock方程是一个非线性积分-微分方程组,其计算代价主要来自于积分算子的部分,也就是Fock交换算子.通过发展和结合自适应压缩交换算子方法（ACE）,投影的C-DⅡS方法（PC-DⅡS）方法,以及插值可分密度近似方法（ISDF）,我们大大降低了杂化泛函密度泛函理论的计算代价.以含1000个硅原子的体系为例,我们将平面波基组下的杂化泛函的计算代价降至接近不含Fock交换算子的半局域泛函计算的水平.同时,我们发现类Hartree-Fock方程的数学结构也为一类特征值问题的迭代求解提供了新的思路.     

由特征值唯一确定的实3×3Hankel矩阵(英文)

本文研究了由特征值唯一确定的3×3实Hankel矩阵.借助于M.Fielder[1]的结论并经过细致的讨论,得到3×3实Hankel矩阵由其特征值唯一确定的充分必要条件,刻画了3×3实Hankel矩阵的一种特征值性质.     

Hamiltonian and super-Hamiltonian systems of a hierarchy of soliton equations

By considering an isospectral eigenvalue problem, a hierarchy of soliton equations are derived. Two types of extensions are presented by enlarging the associated spectral problem. With the aid of generalized trace identity and the super-trace identity, the Hamiltonian and super-Hamiltonian structures for the integrable extensions are established.     

M/M/1/m系统算子的本征值特性(m=4,5)

研究了m=4,5时,M/M/1/m算子本征值特性:二者相应本征值的代数重均为1;二者相应的系统算子的非零本征值相互交替;后者的最大非零本征值逐渐靠近0点;另外给出了m=4,5时,相应的p_0(t)图像.     

A sufficient condition for the existence of a principal eigenvalue for nonlocal diffusion equations with applications

Considerable work has gone into studying the properties of nonlocal diffusion equations. The existence of a principal eigenvalue has been a significant portion of this work. While there are good results for the existence of a principal eigenvalue equations on a bounded domain, few results exist for unbounded domains. On bounded domains, the Krein–Rutman theorem on Banach spaces is a common tool for showing existence. This article shows that generalized Krein–Rutman can be used on unbounded domains and that the theory of positive operators can serve as a powerful tool in the analysis of nonlocal diffusion equations. In particular, a useful sufficient condition for the existence of a principal eigenvalue is given.     

Exact constants in Poincaré type inequalities for functions with zero mean boundary traces

In this paper, we investigate Poincaré type inequalities for the functions having zero mean value on the whole boundary of a Lipschitz domain or on a measurable part of the boundary. We find exact and easily computable constants in these inequalities for some basic domains (rectangles, cubes, and right triangles) and discuss applications of the inequalities to quantitative analysis of partial differential equations. Copyright © 2014 John Wiley & Sons, Ltd.     

On the inverse spectral theory in a non-homogeneous interior transmission problem

We study the inverse spectral problem in an interior transmission eigenvalue problem. The Cartwright’s theory in value distribution theory gives a connection between the distributional structure of the eigenvalues and the asymptotic behaviours of its defining functional determinants. Given a sufficient quantity of transmission eigenvalues, we prove a uniqueness of the refraction index in inhomogeneous medium as an uniqueness problem in entire function theory. The asymptotically periodical structure of the zero set of the solutions helps to locate infinitely many eigenvalues of infinite degree of freedom.     

Eigenvalues of a Differential Operator and Zeros of the Riemann $zeta$-Function

The eigenvalues of a differential operator on a Hilbert-Pόlya space are determined. It is shown that these eigenvalues are exactly the nontrivial zeros of the Riemann $zeta$-function. Moreover, their corresponding multiplicities are the same.