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

摘要

In this work a practical scheme is developed for the first-principles studyof time-dependent quantum transport. The basic idea is to combine the transportmaster-equation with the well-known time-dependent density functional theory.The key ingredients of this paper include: (i) the partitioning-free initialcondition and the consideration of the time-dependent bias voltages which baseour treatment on the Runge-Gross existence theorem; (ii) the non-Markovianmaster equation for the reduced (many-body) central system (i.e. the device);and (iii) the construction of Kohn-Sham master equation for the reducedsingle-particle density matrix, where a number of auxiliary functions areintroduced and their equations of motion (EOM) are established based on thetechnique of spectral decomposition. As a result, starting with a well-definedinitial state, the time-dependent transport current can be calculatedsimultaneously along the propagation of the Kohn-Sham master equation and theEOM of the auxiliary functions.