The first principles O[N] LSMS method and its applications to magnetic structure of alloys

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. O[N]-scaling is demonstrated for unit cells as large as 1000 atoms. The LSMS method can be extended to treat noncollinear magnetic states of materials. We applied the method to calculating the ground state magnetic structure of Fe0.65Ni0.35 alloys. The result indicates the possible existence of noncollinear arrangements of magnetic moments in these alloys.