Full-potential fully relativistic LSMS Method

The locally self-consistent multiple scattering (LSMS) method is an electronic structure calculation method based on the multiple scattering theory (MST) and density functional theory (DFT). As an O(N) approach, the LSMS method makes use of the "nearsightedness" principle, and consider the multiple-scattering process only within the "local interaction zone" (LIZ), therefore is highly parallelizable and very efficient to treat large systems. Traditionally, the LSMS method adopts the muffin-tin approximation, and has been successfully used to treat alloy systems with tens of thousands of atoms. For a more general application of the LSMS method, such as treating directional covalent bonding, 2D structures, or evaluating the interatomic forces, it is desirable to implement the full potential scheme instead of the muffin-tin approximation. Moreover, due the crucial role of spin-orbit coupling in many technological applications, it is important to extend the LSMS method to a relativistic scheme. In this talk, we will demonstrate our implementation of the LSMS method that solves the full-potential Dirac equation directly, show example calculations, and discuss the results.