Time-dependent density-functional theory for open systems

By Xiao Zheng, Fan Wang, C. Yam, Y. Mo, Guanhua Chen. 2007

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With our proof of the holographic electron density theorem for time-dependent systems, a first-principles method for any open electronic system is established. By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent densityfunctional 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 dissipative interactions, 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.

Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering

View Paper: https://www.semanticscholar.org/paper/b5d0c83cf9699129cb0df6b8d92f8fed2b80bf37