Department of Physics, University of Missouri-Columbia, Columbia, Missouri 65211, USA.
University of California, San Diego, La Jolla, California 92093, USA.
Phys Rev Lett. 2014 May 16;112(19):196401. doi: 10.1103/PhysRevLett.112.196401. Epub 2014 May 14.
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.
我们引入了一种非平衡密度泛函理论，用于研究热电现象的局部温度和相关的局部能量密度。该理论基于与能量密度算符耦合的局部温度场。我们将过剩能量密度（除了粒子密度之外）确定为基本变量，该变量由有效非相互作用的 Kohn-Sham 系统再现。出现了一个新的 Kohn-Sham 方程，其特征在于具有时变和空间变化的质量，代表局部温度变化。Kohn-Sham 势的绝热贡献与熵相关，熵被视为粒子和能量密度的泛函。通过线性响应理论和电子气的热电输运系数，可以考虑耗散。
