Eur. Phys. J. B (2013) 86: 423
https://doi.org/10.1140/epjb/e2013-40325-7

Regular Article

Gauge-invariant and current-continuous microscopic ac quantum transport theory

¹ Department of Chemistry, The University of Hong Kong, Hong Kong, P.R. China
² Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, P.R. China

^a e-mail: ghc.hku@gmail.com

Received: 8 April 2013
Received in final form: 5 September 2013
Published online: 9 October 2013

Abstract

There had been consensus on what the accurate ac quantum transport theory was until some recent works challenged the conventional wisdom. Basing on the non-equilibrium Green’s function formalism for time-dependent quantum transport, we derive an expression for the dynamic admittance that satisfies gauge invariance and current continuity, and clarify the key concept in the field. The validity of our new formalism is verified by first-principles calculation of the transient current through a carbon-nanotube-based device under the time-dependent bias voltage. Our work establishes firmly the correct numerical approach to calculate dynamic response of emerging electronic devices.