Bound states in ab initio approaches to quantum transport: A time-dependent formulation

Details Bound states in ab initio approaches to quantum transport: A time-dependent formulation Bound states in ab initio approaches to quantum transport: A time-dependent formulation

2006-08-17

arxiv.org/abs/cond-mat/0608401v2

Phys. Rev. B 75, 195115 (2007)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

11 pages, 2 eps figures

Scientific paper

10.1103/PhysRevB.75.195115

In this work we study the role of bound electrons in quantum transport. The partition-free approach by Cini is combined with time-dependent density functional theory (TDDFT) to calculate total currents and densities in interacting systems. We show that the biased electrode-device-electrode system with bound states does not evolve towards a steady regime. The density oscillates with history-dependent amplitudes and, as a consequence, the effective potential of TDDFT oscillates too. Such time dependence might open new conductive channels, an effect which is not accounted for in any steady-state approach and might deserve further investigations.

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