The First Principles O [ N ] LSMS Method and Its Applications : Magnetic Structure of Ni 0 : 35 Fe 0 : 65

We present an overview of the locally self-consistent multiple scattering (LSMS) method. The method is based on real space multiple scattering theory, is naturally highly parallel, and has been implemented on Intel Paragon parallel platforms within the Center for Computational Sciences at Oak Ridge National Laboratory. ON]-scaling is demonstrated for unit cells as large as 1000-atoms. The LSMS method can be extended to treat non-collinear magnetic states of materials. We applied the method to calculating the ground state magnetic structure of Fe 0:65 Ni 0:35 alloys. The result indicates the possible existence of non-collinear arrangements of magnetic moments in this alloys.