Dresden 2017 – scientific programme

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O: Fachverband Oberflächenphysik

O 71: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - IV

O 71.2: Talk

Wednesday, March 22, 2017, 11:00–11:15, GER 38

Charge and energy transport at the nanoscale: A DFT perspective — •Florian G. Eich, Fabio Covito, and Angel Rubio — Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, D-22761 Hamburg, Germany

Understanding the interplay between charge and energy transport at the nanoscale paves the way for novel thermoelectric devices, which may prove useful for the development for sustainable energy sources. However, concepts, such as heat flow, temperature and entropy are only well-established at the macroscopic level for slow dynamics. This raises the question about whether these concepts can be employed for small length and short time scales. We will present our recent efforts to use a time-dependent density-functional theory framework, dubbed nonequilibrium thermal DFT, in order to generalize temperature and heat or energy flow to the microscopic regime. To this end we will highlight the analogy of the formally exact microscopic equations of motion for charge density and energy density in thermal DFT to the macroscopic equations of motion of hydrodynamics. Furthermore, we will present first result using our approach to compute transient energy energy currents induced by a temperature gradient and show that in the steady-state limit persistent temperature oscillations develop.