Electrical resistivity of disordered systems using first-principles LSMS calculations

The Kubo-Greenwood equation in combination with first-principles locally self-consistent multiple scattering (LSMS) theory can be used to calculate the residual resistivity of disordered systems. The disorder in this framework is modelled using large unit cells. We implement this method in the open source software package MuST (https://github.com/mstsuite/MuST) and validate it by calculating pure element and binary random alloy resistivities, which are well-studied. We then apply this to more exotic systems like metallic glasses and quasicrystals. The results are compared with experiment.