Thermoelectric transport within density functional theory

Abstract

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.

11 pages, 5 figures

References in corpus (8)

• Thermoelectric transport through strongly correlated quantum dots
• Dynamical corrections to the DFT-LDA electron conductance in nanoscale systems
• Incompleteness of the Landauer Formula for Electronic Transport
• Luttinger-field approach to thermoelectric transport in nanoscale conductors
• Transport through correlated systems with density functional theory
• Coulomb-blockade effect in nonlinear mesoscopic capacitors
• Nonlinear heat conduction in Coulomb-blockaded quantum dots
• Steady-state density functional theory for thermoelectric effects

Cited by in corpus (4)

• Thermoelectric efficiency in multiterminal quantum thermal machines from steady-state density functional theory
• Thermoelectric energy conversion in molecular junctions out of equilibrium
• Level occupation switching with density functional theory
• Current precision in interacting hybrid Normal-Superconducting systems