Report of recent CCP9 activity
March 2002
The CCP9 renewal proposal has now been funded, in part, by EPSRC. The networking activities and workshops of CCP9 will now be supported for 3 years, from 1 April. Unfortunately the flagship project was not funded. This is dissapointing, since it was an exciting project with wide support from the CCP9 community. The next working group meeting will decide whether to continue seeking support for this flagship project, or to change to another project.
A number of CCP9 workshops and related Ψk-ESF workshops are being planned for 2002. These include five Minicolloquia at the EPS/IoP meeting Brighton 8- 11 April (Non-collinear spinstructures; Mineralogy and geophysics; Wide bandgap semiconductors; Magnetoelectronics; Electronic structure of correlated systems); two CCP9 related CECAM workshops (The Diffusion Quantum Monte Carlo Method; Ab initio theoretical approaches to the electronic structure and optical spectra of materials), and a number of Psik-ESF workshops and hands-on courses, including: "International Workshop on Computational Physics in Material Science", "Summer School on Magnetism", "Hands-on FPLO", "Hands-on Course: KKR band structure and spectroscopy calculations", "Hybrid Interfaces", "Atomic Scale Computation for Technology Design: is it Necessary ? is it Viable?", "Biophysics from First Principles: from the Electronic to the Mesoscale", "New developments in ab initio simulations", "Catalysis from First Principles", "The European Conference on Physics of Magnetism", "The Workshop On Computational Materials Science", "Hands-on tutorial course on the VASP code for ab-initio simulations of materials properties and processes". Further information on these can be found on the CCP9 web pages: www.ccp9.ac.uk
January 2001
The CCP9 working group met on 9/1/01. The principal agenda item was to select a new flagship project for the resubmission proposal. Two very exciting projects new were put forward. One from J. Staunton (Warwick) would develop new state of the art computer codes for predicting properties of perovskite materials close to the Mott metal insulator transition. These materials include high temperature superconductors, collossal magneto resistance manganites, ferromagnetic and antiferromagnetic oxides and other important novel materials. The second proposal was from M. Gillan (UCL). A number of research groups, including Prof Gillan's, have developed linear-scaling techniques which allow electronic structure calculations to be done on very large numbers of atoms. The CONQUEST code developed in his group within the U.K. Car-Parrinello consortium has been used for demonstration calculations on systems of over 10,000 atoms, and the Siesta code developed by a Spanish collaboration has been applied to a range of important scientific problems in nanotechnology, biomolecules and materials science. Prof Gillan's proposal will develop a general purpose code to be made widely available to UK researchers which will combine the best features of existing cutting-edge development codes such as CONQUEST, SIESTA and others. The working group decided that Prof Gillan's project will directly benefit a very large number of potential users, and will become the new CCP9 flagship project.
A number of new CCP9 activities were also decided upon, including: a new core collaboration on geophysical applications of electronic structure, and a new collaboration on phonons and vibrational spectroscopy in solids. A new programme of workshops and hands on training courses was also agreed. It was decided to redevelop the CCP9 web pages, in order to enhance the external visibility of the group and advertise the expertise and codes that we provide to the UK and EU scientific communities.
