First-principles electronic structure calculations are useful tools for materials development for next generation electronic devices. In general electronic structure calculation methods, the central problem is to solve the one-electron Kohn-Sham equation. The Korringa-Kohn-Rostoker (KKR) Green’s function method avoids the calculation of the Kohn-Sham eigenvalues and orbitals, and directly determines the one-electron Green’s function which contains the all the information about the ground state. There are several advantages in the KKR Green’s function method. One of them is that order-N calculation scheme is realized by the screened transformation, where N is the number of atoms in a unit cell. The screened KKR Green’s function method enables us to calculate complex large-scale systems, such as substitutional, configurational, and spin disordered systems. Additionally, combining with the linear response theory, one can efficiently calculate physical quantities (e.g., magnetic interaction, spin susceptibility and transport properties).

In this talk, I give brief self-introduction and demonstrate the materials design of spintronic materials and magnetic materials on the basis of the coherent potential approximation and supercell method. In the supercell approach, large-scale electronic structure calculations are performed using the program KKRnano, where the full potential screened KKR Green’s function method is optimized by a massively parallel linear scaling all-electron algorithm. If time permits, I also talk about automatic high-throughput screening for quaternary magnetic high entropy alloys by the AkaiKKR code.