Time-dependent density functional theory for quantum transport

Abstract

The rapid miniaturization of electronic devices motivates research interests in quantum transport. Recently time-dependent quantum transport has become an important research topic. Here we review recent progresses in the development of time-dependent density-functional theory for quantum transport including the theoretical foundation and numerical algorithms. In particular, the reducedsingle electron density matrix based hierarchical equation of motion, which can be derived from Liouville–von Neumann equation, is reviewed in details. The numerical implementation is discussed and simulation results of realistic devices will be given.

Graphical abstract

Keywords

tim-dependent density functional theory (TDDFT) / quantum transport / nonequilibrium Green’s function

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