Berlin 2018 – scientific programme

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DS: Fachverband Dünne Schichten

DS 9: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials II (joint session O/MM/DS/TT/CPP)

DS 9.1: Talk

Monday, March 12, 2018, 15:00–15:15, HL 001

Non-adiabatic Dynamics in Single-Electron Tunneling Devices with Time-Dependent Density Functional Theory — •Niklas Dittmann^1,2,3, Janine Splettstoesser², and Nicole Helbig³ — ¹Institute for Theory of Statistical Physics, RWTH Aachen University, Germany — ²Department of Microtechnology and Nanoscience (MC2), Chalmers University of Technology, Gothenburg, Sweden — ³Peter-Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich, Germany

The recent advance of various single-electron sources in solid-state setups has sparked interest in the investigation of electronic transport at the single-particle level. In our recent work (N. Dittmann, J. Splettstoesser, N. Helbig, arxiv:1706.04547), we put forward time-dependent density-functional theory to calculate the dynamics of interacting electrons in single-electron tunneling devices. As a physical system, we analyze a single-electron source which is built by a quantum dot tunnel-coupled to a nearby electron reservoir and driven by a time-dependent gate voltage. By using analogies with quantum-transport theory, we extract a time-nonlocal exchange-correlation potential for a Hubbard U on-site interaction on the quantum dot. The time non-locality manifests itself in a dynamical potential step, which we explicitly link to physical relaxation time scales of the electron dynamics. Finally, we discuss prospects for simulations of larger mesoscopic systems.