Large-scale conductivity-tensor calculations for Hall effects in time-dependent wave-packet diffusion method

We present a computational methodology to evaluate the conductivity tensors of "large-scale" systems in a magnetic field based on the time-dependent wave-packet diffusion method. As demonstrations, we first apply the method to the two-dimensional square lattice model with static disorder and confirm appropriate magnetic-field dependence of conductivities from weak to strong magnetic-field regimes. Furthermore, we extend the method to apply to realistic systems and evaluate the influence of dynamical disorder on the Hall effects of organic semiconductors, taking microscopic molecular vibrations into account.