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.     

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.     

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.     

一类递减信息族的性质及其证明

构造了一类基于Brown运动的单参数递减信息族{Ht}t≥0，并证明了其某些性质。     

Convergent Algorithm Based on Progressive Regularization for Solving Pseudomonotone Variational Inequalities

In this paper, we extend the Moreau-Yosida regularization of monotone variational inequalities to the case of weakly monotone and pseudomonotone operators. With these properties, the regularized operator satisfies the pseudo-Dunn property with respect to any solution of the variational inequality problem. As a consequence, the regularized version of the auxiliary problem algorithm converges. In this case, when the operator involved in the variational inequality problem is Lipschitz continuous (a property stronger than weak monotonicity) and pseudomonotone, we prove the convergence of the progressive regularization introduced in Refs. 1, 2.     

二维正态分布矩形区域概率质量的局部单调性

研究了二维正态分布矩形区域概率质量当矩形区域中心沿某特定方向平移时的局部单调性。同时给出了一簇矩形区域,其中任一矩形区域的概率质量对正态分布相关系数的绝对值具有局部单调性。     

On a theorem of Marcinkiewicz and Zygmund

Let {ϕn(x)} be an orthonormal system on the closed interval [0,1], and let ∥ϕ _n ∥_∞ ≤M _n . In 1937 Marcinkiewicz and Zygmund obtained an estimate of the norm inL _q [0,1] of the sum of the series ∑ _n=1 ^∞ c _n ϕ _n (x) under the condition that {M _n } is monotone increasing. In this paper it is shown that this condition cannot be discarded. Translated fromMatematicheskie Zametki, Vol. 63, No. 3, pp. 386–390, March, 1998. The author wishes to thank V. I. Kolyada for setting the problem and for his permanent attention to this work.