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- W2154175093 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." @default.
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- W2154175093 date "2007-05-24" @default.
- W2154175093 modified "2023-10-16" @default.
- W2154175093 title "Time-dependent density-functional theory for open systems" @default.
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- W2154175093 doi "https://doi.org/10.1103/physrevb.75.195127" @default.
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