Symmetry properties of one- and two- electron molecular integrals

The maximum numbers of distinct one- and two-electron integrals that arise in calculating the electronic energy of a molecule are discussed. It is shown that these may be calculated easily using the character table of the symmetry group of the set of basis functions used to express the wave function. Complications arising from complex group representations and from a conflict of symmetry between the basis set and the nuclear configuration are considered and illustrated by examples.

A Tutorial on the Universality and Expressiveness of Fold

In functional programming, fold is a standard operator that encapsulates a simple pattern of recursion for processing lists. This article is a tutorial on two key aspects of the fold operator for lists. First of all, we emphasize the use of the universal property of fold both as a proof principle that avoids the need for inductive proofs, and as a definition principle that guides the transformation of recursive functions into definitions using fold. Secondly, we show that even though the pattern of recursion encapsulated by fold is simple, in a language with tuples and functions as first-class values the fold operator has greater expressive power than might first be expected.

Evaluating Invariances in Document Layout Functions

With the development of variable-data-driven digital presses - where each document printed is potentially unique - there is a need for pre-press optimization to identify material that is invariant from document to document. In this way rasterisation can be confined solely to those areas which change between successive documents thereby alleviating a potential performance bottleneck. Given a template document specified in terms of layout functions, where actual data is bound at the last possible moment before printing, we look at deriving and exploiting the invariant properties of layout functions from their formal specifications. We propose future work on generic extraction of invariance from such properties for certain classes of layout functions.

A Pre-processing Moving Mesh Method for Discontinuous Galerkin Approximations of Advection-Diffusion-Reaction Problems

We propose a pre-processing mesh re-distribution algorithm based upon harmonic maps employed in conjunction with discontinuous Galerkin approximations of advection-diffusion-reaction problems. Extensive two-dimensional numerical experiments with different choices of monitor functions, including monitor functions derived from goal-oriented a posteriori error indicators are presented. The examples presented clearly demonstrate the capabilities and the benefits of combining our pre-processing mesh movement algorithm with both uniform, as well as, adaptive isotropic and anisotropic mesh refinement.