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.     

Regular population monotonic allocation schemes

The paper introduces a refinement of the notion of population monotonic allocation scheme, called regular population monotonic allocation scheme (regularpmas). This refinement is based on economic situations in which players may have to select new partners from a set of potential players and in which there exist certain capacity constraints. A sufficient condition for the existence of a regularpmas is given. For the class of games with regularpmas, we prove that the core coincides with the Davis and Maschler and the Mas-Colell bargaining sets.     

4一致反超图的最小边数问题

混合超图是在超图的基础上添加一个反超边得到的图．超边和反超边的区别主要体现在着色要求上．在着色中,要求每一超边至少要有两个点着不同的颜色,而每一反超边至少有两个点着相同的颜色．最大最小颜色数分别称为混合超图的上色数和下色数。本文主要研究反超图,即只含反超边的超图。讨论了上色数为3的4一致超图的最小边数问题．给出了上色数为3的4一致反超图的最小边数的一个上界和一个下界．     

Local Feasible QP-Free Algorithms for the Constrained Minimization of SC1 Functions

We consider the problem of minimizing an SC¹ function subject to inequality constraints. We propose a local algorithm whose distinguishing features are that: (a) a fast convergence rate is achieved under reasonable assumptions that do not include strict complementarity at the solution; (b) the solution of only linear systems is required at each iteration; (c) all the points generated are feasible. After analyzing a basic Newton algorithm, we propose some variants aimed at reducing the computational costs and, in particular, we consider a quasi-Newton version of the algorithm.     

Polling systems in heavy traffic: Exhaustiveness of service policies

We study the expected delay in cyclic polling models with general ‘branching-type’ service disciplines. For this class of models, which contains models with exhaustive and gated service as special cases, we obtain closed-form expressions for the expected delay under standard heavy-traffic scalings. We identify a single parameter associated with the service discipline at each queue, which we call the ‘exhaustiveness’. We show that the scaled expected delay figures depend on the service policies at the queues only through the exhaustiveness of each of the service disciplines. This implies that the influence of different service disciplines, but with the same exhaustiveness, on the expected delays at the queues becomes the same when the system reaches saturation. This observation leads to a new classification of the service disciplines. In addition, we show monotonicity of the scaled expected delays with respect to the exhaustiveness of the service disciplines. This induces a complete ordering in terms of efficiency of the service disciplines. The results also lead to new rules for optimization of the system performance with respect to the service disciplines at the queues. Further, the exact asymptotic results suggest simple expected waiting-time approximations for polling models in heavy traffic. Numerical experiments show that the accuracy of the approximations is excellent for practical heavy-traffic scenarios. This revised version was published online in June 2006 with corrections to the Cover Date.     

Monotonicity criteria for difference schemes designed for hyperbolic equations

Previously formulated monotonicity criteria for explicit two-level difference schemes designed for hyperbolic equations (S.K. Godunov’s, A. Harten’s (TVD schemes), characteristic criteria) are extended to multileveled, including implicit, stencils. The characteristic monotonicity criterion is used to develop a universal algorithm for constructing high-order accurate nonlinear monotone schemes (for an arbitrary form of the desired solution) based on their analysis in the space of grid functions. Several new fourth-to-third-order accurate monotone difference schemes on a compact three-level stencil and nonexpanding (three-point) stencils are proposed for an extended system, which ensures their monotonicity for both the desired function and its derivatives. The difference schemes are tested using the characteristic monotonicity criterion and are extended to systems of hyperbolic equations.     

THEORY AND APPLICATIONS OF MONOTONE SEMIFLOWS FOR FUNCTIONAL DIFFERENTIAL EQUATIONS

The theory of monotone semiflows has been widely applied to functional differential equations (FDEs). The studies on the theory and applications of monotone semiflows for FDEs are very important and interesting. A brief des-cription of our recent works are as follows.By using general monotone semiflow theory, several results of positively invariant sets, monotone solutions and contracting rectangles of retarded functional differential equations(RFDEs) with infinite delay are gained under the assumption of quasimonotonicity; sufficient conditions for the existence, un-iqueness and global attractivity of periodic solutions are also established by combining the theory of monotone semiflows for neutral functional differential equations(NFDEs) and Krasnoselskii's fixed point theorem.     

Second order parabolic equations in Banach spaces with dynamic boundary conditions

In this paper, we exhibit a unified treatment of the mixed initial boundary value problem for second order (in time) parabolic linear differential equations in Banach spaces, whose boundary conditions are of a dynamical nature. Results regarding existence, uniqueness, continuous dependence (on initial data) and regularity of classical and strict solutions are established. Moreover, several examples are given as samples for possible applications.

     

Existence of a solution for a Signorini contact problem for Maxwell-Norton materials

The aim of this article is to study the quasistatic evolutionof a Maxwell–Norton three-dimensional viscoelastic solidwith contact constraints. After introducing the appropiate functionalframework, we will discretize the problem in time using an implicitscheme whose resultant variational inequality is well posed.By using monotonicity arguments together with compensated compactnesstechniques, we will prove that the corresponding discrete solutionconverges to a solution of the continuous problem.     

不确定非线性系统的鲁棒自适应控制器

在ｂａｃｋｓｔｅｐｐｉｎｇ程序中，把非线性自适应控制和鲁棒控制连接起来，为参数化的严格反馈系统在不确定性存在的情况下，建立了一种鲁棒自适应控制方案．非线性自适应控制被用来处理系统的线性参数化部分，而鲁棒控制通过引进非线性阻尼项被用来处理不确定性部分．与现有的方案不同，作者给出了非线性阻尼项的无限种选择，而不是仅仅一种选择．通过使用一种合适的选择，能够设计一个鲁棒自适应控制器．它不仅能够保证对不确定性的鲁棒性，而且能够使输出误差任意小，以及用较小的控制努力取得较好的性能．