I would like to thank Chris Downing for providing the H$ _{2}$/LiO/MgO system from which the microiterative shell model optimisation tests were derived. I would also like to thank Richard Catlow, Alexey Sokol, Aron Walsh and Paul Sherwood for their help in preparing the dCSE grant proposal and Phil Ridley and Ian Bush for their suggested improvements. Thanks also to Johannes Kästner for helpful discussions about the details of the microiterative algorithms.

This project was funded under the HECToR Distributed Computational Science and Engineering (CSE) Service operated by NAG Ltd. HECToR - A Research Councils UK High End Computing Service - is the UK's national supercomputing service, managed by EPSRC on behalf of the participating Research Councils. Its mission is to support capability science and engineering in UK academia. The HECToR supercomputers are managed by UoE HPCx Ltd and the CSE Support Service is provided by NAG Ltd.

Tom Keal 2013-06-04