Steady-state density functional theory for thermoelectric effects

Nahual Sobrino; Roberto D'Agosta; Stefan Kurth

doi:10.1103/physrevb.100.195142

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arXiv · 1909.11019

Steady-state density functional theory for thermoelectric effects

Nahual Sobrino·Roberto D'Agosta·Stefan Kurth

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Abstract

The recently proposed density functional theory for steady-state transport (i-DFT) is extended to include temperature gradients between the leads. Within this framework, a general and exact expression is derived for the linear Seebeck coefficient which can be written as the sum of the Kohn-Sham coefficient and an exchange-correlation contribution. The formalism is applied to the single-impurity Anderson model for which approximate exchange-correlation functionals are suggested for temperatures both above and below the Kondo temperature. A certain structural property of the exchange-correlation potentials in the Coulomb blockade regime allows to recover an earlier result expressing the Seebeck coefficient in terms of quantities of equilibrium density functional theory. The numerical i-DFT results are compared to calculations with the numerical renormalization group over a wide range of temperatures finding a reasonable agreement while i-DFT comes at a much lower computational cost.

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Nahual Sobrino, Roberto D'Agosta, Stefan Kurth. 2019-09-24. Steady-state density functional theory for thermoelectric effects. https://doi.org/10.1103/physrevb.100.195142

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