KKR method

One of the first-principles calculation methods. The name of the method comes from the capital letters of the developers, Korringa, Kohn, and Rostoker. In this method, the Green’s function which describes multiple electron scattering due to effective potentials is numerically solved. By combining with density functional theory (DFT), electronic structure calculation can be performed efficiently. Furthermore, by combining with CPA (coherent potential approximation), this method can be applied to electronic state calculation for impurity systems and random alloys. Although various methods related to DFT can, in principle, be used, open packages usually employs pseudo-potential methods and muffin-tin potentials.

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