Thermoelectric transport within density functional theory

Nahual Sobrino, Florian Eich, Gianluca Stefanucci, Roberto D'Agosta, Stefan Kurth

Published 2021-07-05Version 1

A new formalism to describe steady-state electronic and thermal transport in the framework of density functional theory is presented. A one-to-one correspondence is proven between the three basic variables of the theory, i.e., the density on as well as the electrical and heat currents through the junction, and the three basic potentials, i.e., the local potential in as well as the DC bias and thermal gradient across the junction. Consequently, the Kohn-Sham system of the theory requires three exchange-correlations potentials. In linear response, the new formalism leads to exact expressions for the many-body transport coefficients (both electrical and thermal conductances and Seebeck coefficient) in terms of both the corresponding Kohn-Sham coefficients and derivatives of the exchange-correlations potentials. The theory is applied to the Single Impurity Anderson Model, and an accurate analytic parametrization for these derivatives in the Coulomb blockade regime is constructed through reverse engineering.