| Designing materials, particularly at the nano-scale, is an important scientific research area. It includes a large spectrum of basic science and technological developments. In order to provide results that are relevant to real materials, quantum mechanical simulations involving thousands to millions of atoms must be carried out. The locally self-consistent multiple scattering (LSMS) method is the method of choice for such calculations because it has a technical feature called order-N scaling. We describe an implementation of the LSMS for massively parallel supercomputers using k-space and real-space methods. For magnetic materials, the constrained local moment approach and the exchange interaction method are used. We demonstrate our approach by calculating the electronic and magnetic structure of an iron nano-particle embedded in an iron aluminide crystal matrix. |
