Time-dependent density-functional theory for open systems

Abstract

By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the Kohn-Sham reduced single-electron density matrix of the reduced system. Two approximate schemes are proposed for the self-energy density functionals, the complete second order approximation and the wide-band limit approximation. A numerical method based on the wide-band limit approximation is subsequently developed and implemented to simulate the steady and transient current through various realistic molecular devices. Simulation results are presented and discussed.

16 pages, 12 figures

References in corpus (2)

• Electron Transport Through Molecules: Self-consistent and Non-self-consistent Approaches
• Molecular Conductance: Chemical Trends of Anchoring Groups

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