First-principles electronic structure calculation of topologically disordered systems

提出了两种从第一性原理出发计算具有拓扑无序体系的电子结构的方法。一种适用于具有弱拓扑无序的系统，例如具有冻结声子的晶体。另一种适用于具有较强拓扑无序的系统。非晶态金属和液态金属是后者的例子。用前者成功地计算了电子-声子散射对电导率的影响。对于后者，阐明了电子格林函数中出现的各种奇异性，并研究了避免奇异性的方法。

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.