First-principles electronic structure calculation of topologically disordered systems

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Two methods that enable us to calculate the electronic structure of systems with topological disorder from first-principles are developed. One is suitable for systems that have weak topological disorder such as crystals with frozen phonons. The other is for systems with strong topological disorder. Amorphous and liquid metals are the examples of the latter. Using the former, the effects of the electron-phonon scattering on the electrical conductivity are successfully calculated. For the latter various singularities arising in the electron Green’s function have been clarifies and the method to avoid them are investigated.