Quantum master equation scheme of time-dependent density functional theory to time-dependent transport in nano-electronic devicesReport as inadecuate



 Quantum master equation scheme of time-dependent density functional theory to time-dependent transport in nano-electronic devices


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In this work a practical scheme is developed for the first-principles study of time-dependent quantum transport. The basic idea is to combine the transport master-equation with the well-known time-dependent density functional theory. The key ingredients of this paper include: i the partitioning-free initial condition and the consideration of the time-dependent bias voltages which base our treatment on the Runge-Gross existence theorem; ii the non-Markovian master equation for the reduced many-body central system i.e. the device; and iii the construction of Kohn-Sham master equation for the reduced single-particle density matrix, where a number of auxiliary functions are introduced and their equations of motion EOM are established based on the technique of spectral decomposition. As a result, starting with a well-defined initial state, the time-dependent transport current can be calculated simultaneously along the propagation of the Kohn-Sham master equation and the EOM of the auxiliary functions.



Author: Xin-Qi Li; YiJing Yan

Source: https://archive.org/







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