Continuity of bond order

To preserve the continuity of a recent bond order concept [1], the Mulliken overlap criterion for bonding and antibonding is replaced by a vector projection weighting procedure. The consequences of this change are discussed in applications to selected diatomics and polyatomics.Dedicated to Professor H. Hartmann on his 65th birthday.     

The Cluster Model: A Simulation of the Aerogel Structure as a Hierarchically-Ordered Arrangement of Randomly Packed Spheres

A new structural model based on the premises widely used for describing the structure of aerogels has been introduced. These structures have been described as an assemblage of randomly-packed spheres in several hierarchically-ordered levels. A new algorithm has been developed for constructing our models from these premises using computer simulation. Subsequently, several applications have been simulated to characterize real systems, obtaining textural parameters such as the specific surface area, specific porous volume or the apparent density of the systems, based on the Monte Carlo technique and on geometrical considerations. The object of these is to test the ability of the models to explain the structure of some real aerogels. This Cluster Model has also been applied as an initial approach to the study of the mechanical properties of aerogels. Results support the general conclusion that these models are useful for explaining the structure of aerogels.     

Bruhat Order for Two Flags and a Line

The classical Ehresmann-Bruhat order describes the possible degenerations of a pair of flags in a linear space V under linear transformations of V; or equivalently, it describes the closure of an orbit of GL(V acting diagonally on the product of two flag varieties.We consider the degenerations of a triple consisting of two flags and a line, or equivalently the closure of an orbit of GL(V) acting diagonally on the product of two flag varieties and a projective space. We give a simple rank criterion to decide whether one triple can degenerate to another. We also classify the minimal degenerations, which involve not only reflections (i.e., transpositions) in the Weyl group S_VSn = dim(V, but also cycles of arbitrary length. Our proofs use only elementary linear algebra and combinatorics.     

On Normed Lattices and Their Banach Completions

It is known that the Banach completion Y = bX of a normed lattice X need not preserve the properties to be Dedekind complete or σ-Dedekind complete. In this paper it is proved that the countable interpolation property and the property to be sequentially order complete are preserved under the Banach completion. To prove this results we found some sufficient conditions (which are close to necessary ones) on X which secure for Y to have the countable interpolation property and (respectively) to be sequentially order complete. These conditions are obtained with the help of the newly developed techniques based on representations of normed lattices. It is well known that order continuity, and σ-order continuity of a norm are preserved under the Banach completion. Here necessary and sufficient conditions on X to secure these properties in Y are discussed. Mathematics Subject Classification 2000: 46B42, 46E15     

Variational Convergence of Composed Convex Functions

In this paper we introduce a concept of variational convergence for mappings taking values in order topological vector spaces. This variational convergence notion is shown to be well adapted to the (epi)-convergence of composed convex functions, in the sense that it is preserved after composition with nondecreasing functions. It is proved how this stability result can be applied to the continuity of multipliers under perturbations associated with a family of constrained optimization problems. Other applications are also given.     

Implications of the Choice of Quadrature Nodes for Picard Integral Deferred Corrections Methods for Ordinary Differential Equations

This paper concerns a class of deferred correction methods recently developed for initial value ordinary differential equations; such methods are based on a Picard integral form of the correction equation. These methods divide a given timestep [t_n,t_n+1] into substeps, and use function values computed at these substeps to approximate the Picard integral by means of a numerical quadrature. The main purpose of this paper is to present a detailed analysis of the implications of the location of quadrature nodes on the accuracy and stability of the overall method. Comparisons between Gauss-Legendre, Gauss-Lobatto, Gauss-Radau, and uniformly spaced points are presented. Also, for a given set of quadrature nodes, quadrature rules may be formulated that include or exclude function values computed at the left-hand endpoint t_n. Quadrature rules that do not depend on the left-hand endpoint (which are referred to as right-hand quadrature rules) are shown to lead to L(α)-stable implicit methods with α≈π/2. The semi-implicit analog of this property is also discussed. Numerical results suggest that the use of uniform quadrature nodes, as opposed to nodes based on Gaussian quadratures, does not significantly affect the stability or accuracy of these methods for orders less than ten. In contrast, a study of the reduction of order for stiff equations shows that when uniform quadrature nodes are used in conjunction with a right-hand quadrature rule, the form and extent of order-reduction changes considerably. Specifically, a reduction of order to is observed for uniform nodes as opposed to for non-uniform nodes, where Δt denotes the time step and ε a stiffness parameter such that ε→0 corresponds to the problem becoming increasingly stiff. AMS subject classification (2000) 65B05     

On Constantive Simple and Order-Primal Algebras

A finite algebra is said to be order-primal if its clone of all term operations is the set of all operations defined on A which preserve a given partial order ≤ on A. In this paper we study algebraic properties of order-primal algebras for connected ordered sets (A; ≤). Such order-primal algebras are constantive, simple and have no non-identical automorphisms. We show that in this case cannot have only unary fundamental operations or only one at least binary fundamental operation. We prove several properties of the varieties and the quasi-varieties generated by constantive and simple algebras and apply these properties to order-primal algebras. Further, we use the properties of order-primal algebras to formulate new primality criteria for finite algebras.* Research supported by the Hungarian research grant No. TO34137 and by the János Bolyai grant.** Research supported by the Thailand Research Fund.