The broad categories of computational physics are simulation, visualisation and modelling, although at a finer scale it embraces a range of areas, including numerical methods, algorithms and data analysis.

Simulation and modelling are usually treated numerically but, in many cases, symbolic algebra can be used to provide analytic insight when applied to otherwise intractable problems.

### Wavefunctions and pseudopotentials for atoms, molecules and solids

Many properties of materials are determined by the electron wavefunction. Some of them can be related directly to the one-electron density function; others may be predicted by functions which describe the effective potential energy of interaction between the constituent atoms.

A wide variety of other theoretical techniques can also be employed to determine those properties.

Current research is aimed both at improving these methods, and at applying them in a more systematic way. Cooperation with other research groups working in related areas is strongly encouraged.

Theoretical studies of archetypal atomic systems and diatomic molecules forms part of this collaborative effort. Particular attention is being directed to simplifying the algebraic expressions obtained for accurate wavefunctions to a compact form.

#### References

- PC Abbott and EN Maslen. Coordinate systems and analytic expansions for 3-body atomic wavefunctions I. Partial summation for the Fock expansion in hyperspherical coordinates. J Phys A 20 2043-75 1987.
- JE Gottschalk, PC Abbott and EN Maslen. Coordinate systems and analytic expansions for 3-body atomic wavefunctions II. Closed form wavefunctions to second order in r. J Phys A20 2077-2104 1987.
- JE Gottschalk and EN Maslen. Coordinate systems and analytic expansions for 3-body atomic wavefunctions III. Derivative continuity via solutions to Laplace's equation. J Phys A 20 2781-2803 1987.
- JE Gottschalk and EN Maslen. Reduction formulae for generalised hypergeometric functions of one variable. J Phys A 20 1983-1998 1988.