Density-Functional Theory of Thermoelectric Phenomena

作者：Eich F G^*; Di Ventra M; Vignale G

来源：Physical Review Letters, 2014, 112(19): 196401.

DOI：10.1103/PhysRevLett.112.196401

We introduce a nonequilibrium 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.

• 出版日期2014-5-14