Thermoelectric properties from time-dependent density functional theory

The goal of this work is to develop computational methods to predict electrical and thermal transport properties from ab-initio quantum simulations. We apply a microscopic theory of quantum transport to obtain conductivities from first principles. The new methods, based on simulating real time electron dynamics, are able to access larger systems than the standard Kubo-Greenwood approach and are also applicable in non-linear regimes. We investigate liquid metallic hydrogen at 1400 K and 400 GPa, in order to see if there is nonlinear behavior under conditions that are typically accessible by experiments.