Linking the ab initio quantum mechanical description of materials to the physical behavior of real materials, involving identification of problems where the quantum perspective can make a significant impact, exploitation of theoretical techniques and supercomputer architectures to carry out large scale quantum calculations, and development of new theoretical techniques to link ab initio calculations with phenomena on larger scales. Current application areas include mechanical properties of nanoscale systems including carbon nanotubes, fundamental processes involved in crystal growth, quantum mechanics of systems in contact with a solution, physics of novel solar cell systems