Density-Functional Theory of Thermoelectric Phenomena

F. G. Eich; M. Di Ventra; G. Vignale

doi:10.1103/physrevlett.112.196401

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arXiv · 1308.2311

Density-Functional Theory of Thermoelectric Phenomena

F. G. Eich·M. Di Ventra·G. Vignale

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Abstract

We introduce a non-equilibrium density-functional theory of local temperature and associated local energy density that is suited for the study of thermoelectric phenomena. The theory rests on a local temperature field coupled to the energy-density operator. We identify the excess-energy density, in addition to the particle density, as the basic variable, which is reproduced by an effective noninteracting Kohn-Sham system. A novel Kohn-Sham equation emerges featuring a time-dependent and spatially varying mass which represents local temperature variations. The adiabatic contribution to the Kohn-Sham potentials is related to the entropy viewed as a functional of the particle and energy density. Dissipation can be taken into account by employing linear response theory and the thermoelectric transport coefficients of the electron gas.

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F. G. Eich, M. Di Ventra, G. Vignale. 2014-05-15. Density-Functional Theory of Thermoelectric Phenomena. https://doi.org/10.1103/physrevlett.112.196401

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