Wavepacket representation of leads for efficient simulations of time-dependent electronic transport

الأصل · EN

We present theoretical foundations and numerical demonstration of an efficient method for performing time-dependent many-electron simulations for electronic transport. The method employs the concept of stroboscopic wavepacket basis for the description of electrons' dynamics in the semi-infinite leads.The rest of the system can be treated using common propagation schemes for finite electronic systems. We use the implementation of our method to study the time-dependent current response in armchair graphene nano-ribbons (AGNR) with sizes up to 800 atoms described within tight-binding approximation. The character of the time-dependent current is studied for different magnitudes of the bias voltage, variable width and length of AGNRs, different positions of the current measurement, and for full and reduced coupling of the AGNRs to the electrodes.