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.     

Probabilism,entropies and strictly proper scoring rules

Accuracy arguments are the en vogue route in epistemic justifications of probabilism and further norms governing rational belief. These arguments often depend on the fact that the employed inaccuracy measure is strictly proper. I argue controversially that it is ill-advised to assume that the employed inaccuracy measures are strictly proper and that strictly proper statistical scoring rules are a more natural class of measures of inaccuracy. Building on work in belief elicitation I show how strictly proper statistical scoring rules can be used to give an epistemic justification of probabilism.An agent's evidence does not play any role in these justifications of probabilism. Principles demanding the maximisation of a generalised entropy depend on the agent's evidence. In the second part of the paper I show how to simultaneously justify probabilism and such a principle. I also investigate scoring rules which have traditionally been linked with entropies.     

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.     

ON THE INCOMPLETENESS OF A DESCENDING CHAIN OF EXTENSIONS OF IMPLICATIONAL S5

C5.ω is obtained by adding, schematically, to the strict-implicational fragment C5 of S5 the axiom ((p → q) → (q → p)) → (q → p). This paper presents a fully general proof that neither C5.ω nor any of a descending chain of its extensions is complete with respect to any class of frames, correcting the garbled details of a version skeched in an earlier paper (same Zeitschrift 31 (1985), 201-208).     

无严格互补松驰条件的序列线性方程组新算法

该文通过构造特殊形式的有效集来逼近KKT点处的有效集，给出了一个任意初始点下的序列线性方程组新算法，并证明了该算法在没有严格互补松驰条件的情况下具有全局收敛性和一步超线性收敛性。      

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.