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Density Functional Theory of the Seebeck coefficient in the Coulomb blockade regime

The Seebeck coefficient plays a fundamental role in identifying the efficiency of a thermoelectric device. Its theoretical evaluation for atomistic models is routinely based on Density Functional Theory calculations combined with the Landauer-Büttiker approach to quantum transport. This combination, however, suffers from serious drawbacks for devices in the Coulomb blockade regime. We show how to cure the theory through a simple correction in terms of the {\em temperature derivative} of the exchange correlation potential. Our results compare well with both rate equations and experimental findings on carbon nanotubes.