The coupled-cluster formalism – a mathematical perspective

ABSTRACT

The Coupled-Cluster (CC) theory is one of the most successful high precision methods used to solve the stationary Schrödinger equation. In this article, we address the mathematical foundation of this theory with focus on the advances made in the past decade. Rather than solely relying on spectral gap assumptions (non-degeneracy of the ground state), we highlight the importance of coercivity assumptions – Gårding type inequalities – for the local uniqueness of the CC solution. Based on local strong monotonicity, different sufficient conditions for a local unique solution are suggested. One of the criteria assumes the relative smallness of the total cluster amplitudes (after possibly removing the single amplitudes) compared to the Gårding constants. In the extended CC theory the Lagrange multipliers are wave function parameters and, by means of the bivariational principle, we here derive a connection between the exact cluster amplitudes and the Lagrange multipliers. This relation might prove useful when determining the quality of a CC solution. Furthermore, the use of an Aubin–Nitsche duality type method in different CC approaches is discussed and contrasted with the bivariational principle.     

氢化丁苯共聚物结构的核磁共振波谱表征Ⅱ.微观结构的定量计算

在氢化丁苯共聚物¹³C-NMR谱脂肪碳部分谱带归属的基础上,根据各谱带的主要来源,推导出六个二单元浓度的计算公式。计算出二单元、一单元的相对含量,各结构单元的数均序列长度、嵌段含量和其它结构参数。加氢前后的¹H-和¹³C-NMR谱的组成计算结果基本一致。初步探讨了作为粘度指数改进剂的氢化丁苯共聚物微观结构与性能的关系,为合成提供了依据。     

Stable multi-sets

In this paper we introduce a generalization of stable sets: stable multi-sets. A stable multi-set is an assignment of integers to the vertices of a graph, such that specified bounds on vertices and edges are not exceeded. In case all vertex and edge bounds equal one, stable multi-sets are equivalent to stable sets.  For the stable multi-set problem, we derive reduction rules and study the associated polytope. We state necessary and sufficient conditions for the extreme points of the linear relaxation to be integer. These conditions generalize the conditions for the stable set polytope. Moreover, the classes of odd cycle and clique inequalities for stable sets are generalized to stable multi-sets and conditions for them to be facet defining are determined.  The study of stable multi-sets is initiated by optimization problems in the field of telecommunication networks. Stable multi-sets emerge as an important substructure in the design of optical networks. Received: February 14, 2001/Revised version: September 7, 2001     

A study on the electrical conductivity of multi-walled carbon nanotube aqueous solution

The electrical conductivity was investigated for multi-walled carbon nanotubes (MWNTs) dissolved in chloroform and toluene, respectively. The electrical conductivity remarkably increased with increase in the content of MWNTs, which is in accordance with Archie's equation . Furthermore, a hypothesis of the electronic transport process was proposed to explain the difference between the solution and the solid compound. In addition, the temperature dependence of the electrical conductivity shows that log σ vs. 1/T exist in a good linear relationship. The activation energy of the electrical conductivity decreased with increase in concentration and an inflexion was observed at 60 °C in MWNT/toluene solution.     

Equilibrium Problems with Applications to Eigenvalue Problems

In this paper, we consider equilibrium problems and introduce the concept of (S)₊ condition for bifunctions. Existence results for equilibrium problems with the (S)₊ condition are derived. As special cases, we obtain several existence results for the generalized nonlinear variational inequality studied by Ding and Tarafdar (Ref. 1) and the generalized variational inequality studied by Cubiotti and Yao (Ref. 2). Finally, applications to a class of eigenvalue problems are given.     

Convergence analysis of a modified inexact implicit method for general mixed monotone variational inequalities

We consider a useful modification of the inexact implicit method with a variable parameter in Wang et al. J Optim Theory 111: 431–443 (2001) for generalized mixed monotone variational inequalities. One of the contributions of the proposed method in this paper is that the restrictions imposed on the variable parameter are weaker than the ones in Wang et al. J Optim Theory 111: 431–443 (2001). Another contribution is that we establish a sufficient and necessary condition for the convergence of the proposed method to a solution of the general mixed monotone variational inequality.     

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.     

A priori estimates and existence of positive solutions for strongly nonlinear problems

In this paper we study the existence of positive solutions for a nonlinear Dirichlet problem involving the m-Laplacian. The nonlinearity considered depends on the first derivatives; in such case, variational methods cannot be applied. So, we make use of topological methods to prove the existence of solutions. We combine a blow-up argument and a Liouville-type theorem to obtain a priori estimates. Some Harnack-type inequalities which are needed in our reasonings are also proved.     

Probability Inequalities and Limit Theorems for Generalized L-Statistics

We obtain exponential upper bounds for tails of distributions of generalized L-statistics based on a sample from an exponential distribution. We prove the asymptotic normality of generalized L-statistics based on a sample from the uniform distribution on [0,1] and of L-statistics with decomposed kernels (without any restrictions on the sample distribution type).     

Stationary entanglement between macroscopic mechanical oscillators

We show that the optomechanical coupling between an optical cavity mode and two movable cavity mirrors is able to entangle two different macroscopic oscillation modes of the mirrors. This continuous variable entanglement is maintained by the light bouncing between the mirrors and is robust against thermal noise. In fact, it could be experimentally demonstrated using present technology. Received 2 September 2002 / Received in final form 10 October 2002 Published online 7 January 2003