Thermoelectric transport within density functional theory

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