THE CCP9 & PSI-K NETWORKS: AB INITIO ELECTRONIC STRUCTURE CALCULATION OF COMPLEX PROCESSES IN MATERIALS

Computational modelling of materials has already reached a sizeable technological and economic impact. Modelling is a fast and cost-effective route for industry and academia to design new functional materials. CCP9 brings together leading UK researchers into the electronic structure of condensed matter and is the UK part of the European Psi-k Network. Applications can be very diverse, and include the study of metals and metallic alloys, complex semiconductors, functional oxides, novel magnetic materials and superconductors, nanostructured catalysts, photovoltaic and photoactive materials, nanomaterials, and biomimetic systems, always employing atomistic quantum mechanical calculations. The activities of CCP9 and Psi-k encompass highly topical areas such as spintronics (GMR, CMR, spin transistors, magnetic MRAM memory etc) for which Psi-k members Albert Fert and Peter Grnberg won the 2007 Nobel Prize in Physics, nanotechnology (electrical transport in nanoscale structures), high temperature superconductivity including the new Fe-based superconductors, novel semiconductors (including wide gap materials like GaN or diamond, and dilute magnetic semiconductors), and molecular and biological systems.In this proposal a novel concept in networking is presented which is designed to ensure long term self-sufficiency on a broad European scale. It is ideally placed to support the ever growing training needs associated with large scale electronic structure calculations which are vital for research in a wide range of disciplines ranging from earth sciences to biological systems, material sciences including nanotechnology. This proposal will ensure the UK remains at the forefront of this strategic, interdisciplinary field of intellectual and economic importance.

Computational modelling of materials and processes is central to a wide range of academic fields and key industrial activities. First principles quantum mechanical calculations are carried out across the world by physicists, chemists, materials scientists where they are central to ALL modern theories of solids, liquids, molecules, and atoms, i.e. essentially all theories of matter. One of the founders of the field, Walter Kohn (a physicist), received the Nobel Prize for chemistry in 2001, illustrating the interdisciplinarity which the field has always enjoyed. Nowadays it is not uncommon to find practitioners of computational electronic structure calculation in many different academic departments, including Chemistry, Surface Science, Earth sciences, Materials and Metallurgy as well as Physics. In future this list will almost certainly expand to include molecular biology, and applications in medicine. To give three concrete examples we mention first biomaterials for hip replacement (where the materials must have the property that they do not react with bodily fluids). Secondly, the size dependent magnetism in elementary iron and binary Fe-Pt and Co-Pt transition metal nanoparticles, which are currently discussed as promising candidates for ultra-high-density magnetic data-storage media. The third application is concerned with the magnetic shape memory effect in the Ni-Mn-Ga Heusler alloys, which are technologically relevant candidates for magneto-mechanical actuators and sensors. New emerging fields of science, such as nanoscience, will rely from the outset on the ability to quickly and efficiently perform computational modelling of atomic scale processes involving anything from hundreds to potentially millions of atoms in a single simulation with next generation N-scaling codes such as CONQUEST and ONETEP.