CCP on Computational Electronic Structure of Condensed Matter (CCP9)

CCP9 brings together leading UK researchers studying the electronic structure of condensed matter. The field includes the study of metals, semiconductors, magnets and superconductors, employing microscopical, first principles quantum mechanical calculations. The activities of CCP9 encompass highly topical areas such as graphene, energy materials (ranging from photovoltaics to nuclear fuels), materials for magnetic refrigeration, and many more. Our calculations can predict the behaviour at materials under extreme pressures (such as in the Earth's core), where no experiments are possible.

New computers and new methods being developed can study systems with many thousands of atoms, and are able to address problems in biochemistry, such as structures of amino acids and proteins. The study of electron-correlation effects in materials is also increasingly important, and could lead to new understanding of potentially important novel materials such as spintronics materials, exotic superconductors and transition metal oxides. Methods beyond these standard models are required for instance to calculate and predict efficiencies of solar cells, and such methods are also being developed within the CCP9 community.

The CCP9 network develops and maintains world-leading computer codes for doing such electronic structure calculations. These codes run on computers ranging from desktop PCs to some of the largest supercomputers in the world. The CCP9 network not only develops the computer codes to run on such machines, but also trains the future users of these systems through a series of topical workshops, hands on training courses and collaborative visits of international experts to the UK. The UK CCP9 network is strongly integrated with partners in the EU through the psi-k network, which is administered from Daresbury, and reaches over 2500 scientists in the UK, Europe and beyond through it's web pages and portal.

CCP9 also has strong involvement in interdisciplinary projects

The main impact of the requested support for CCP9 will be the development of community codes with a large variety of beneficiaries, ranging from the academic groups developing the codes, to the users of the codes (theoretical, experimental or industrial) and eventually the wider society.

The developer groups will mostly benefit through the code support, providing them with the expertise present in the Scientific Computing Department (SCD) of STFC, ranging from methodological developments to code optimization, validation and verification and documentation. This will lead to user-friendly codes, capable of attracting a larger user community and applications in new fields, by groups who are not experts in the underlying theory and methodology.

Having easy to use, well-tested and documented codes around is of great benefit to the wider academic community. By being parallelized and tested on a range of hardware infrastructures, the codes will run reliably, more efficiently, and for increasingly large systems. The users will have at their disposition a tool to design and study materials of increasing complexity. Making the code user friendly also will enable the experimental and interdisciplinary communities to use the arsenal of coded capabilities to support of their studies. Thus the experimentalist will save expensive beam time by using calculations to determine optimal experimental parameters before conducting the actual experiment and enhance the understanding of the experimental results by using calculations for further analysis. The impact of the developed software on both theoretical and experimental studies will be directly measurable in terms of the quality and quantity of the resulting published papers and the number of patents emerging from the research.

With ever improving functionality of electronic structure codes, modelling and simulations plays a more and more important role in the production process. The economical impact of modelling has recently been documented and discussed in a series of reports [http://www.goldbeck-consulting.co.uk] highlighting the increasing importance of molecular modelling in terms of jobs creation, materials innovation, integrated manufacturing process, and quality of life. Hands on workshop with industry participation will be an excellent opportunity for the applied research scientist to get familiarized with the software and in that connection feed back to the developers those issues that are especially relevant for materials design in an industrial setting.

Improved materials will eventually result in improved everyday consumer products as well as increasingly efficient energy production. A specific example is photovoltaics. It is absolutely crucial to be able to predict the band gaps and impurity levels of materials. Standard density functional based methods cannot deliver this, and methods based on many-body perturbation theory, such as the so-called GW method (and beyond) are necessary. It is the topic of the next CCP9 flagship project, which is also partially supported through this proposal, to turn such GW code into a user-friendly code, which can easily be used by industry. This will result in significantly improved understanding of the basic principles underlying the photovoltaic process and will eventually lead to cheaper and more efficient solar cells.

Finally, there is the impact of the proposed teaching and training activities, which will benefit not only academia, but also industry. Students and young researchers will be trained in using the CCP9 codes, and also in the underlying methods and scientific principles. This knowledge will help them setting up their own research career, or contribute their expertise to companies. Young Researchers events will also provide opportunity to directly network with industry.