AB INITIO MATERIALS SCIENCE

Ab Initio Materials Science with FHI-aims. Accurate, scalable electronic structure theory for materials and molecules... FHI-aims is a powerful, highly accurate all-electron electronic structure package for simulations of molecules, nanostructures, surfaces, and solids in chemistry and materials science. It features excellent scalability up to very large systems (thousands of atoms), from small computers up to the largest available high-performance computing systems available today. FHI-aims has been used for cutting-edge science in hundreds of publications since its first public release in 2009. It is a community-driven academic code with a development model that rests on the past and ongoing contributions of over 100 individuals in academia and in industry around the globe.