HPC Simulations of Complex Solids and Clusters using Static Lattice Techniques

We are proposing to develop and implement new software on HPC platforms which will enable new wide-ranging scientific applications in materials simulations using static lattice techniques. The project will initiate new developments in the GULP (General Utility Lattice Program) which over the last decade has become the standard code for lattice simulations, with a very substantial national and international user base of several thousand users. Current versions of the code are, however, limited to single processor or small cluster platforms, which prevents applications to the type of complex problems and systems which are addressed by materials chemistry and physics. The project will develop new software, which will be based on (i) an efficiently parallelised version of GULP; (ii) a new integrated version of GULP bringing together developments from different groups; and (iii) a new master code KLMC (Knowledge Led Master Controller) that is able to setup novel complex simulations, span multiple GULP jobs, and analyse results in order to achieve the following main application types:(a) mapping energy landscapes as a route to complex simulations of solid state reactions, enumeration and sampling of local configurations in disordered systems;(b) ion ordering in solid solutions, which show unique magnetic, superconducting, optical and catalytic properties;(c) interaction and clustering of multiple defect centres in solid state systems, for example, materials exposed to radiation;(d) structure prediction and properties for complex solids with large unit cells and large clusters or nanoparticles;(e) surface and interface structure and property determination and prediction;(f) free energy calculations of a phase transitions and calculation of diffusion paths and rates;(g) crystal growth of nanoparticles and surfaces.The project is a collaboration between multiple developers as well as academic and industrial users.