An efficient method for quantum transport simulations in the time domain

TL;DR

This paper introduces an efficient approximate method based on adiabatic TDDFT for simulating electron dynamics in nanoscale junctions, combining density expansion with dissipative lead effects.

Contribution

It presents a novel semi-empirical approach that simplifies quantum transport simulations without empirical parameters, enabling practical time-domain analysis.

Findings

Validated on molecular devices with results comparable to full TDDFT

Demonstrated capability to handle arbitrary time-dependent potentials

Discussed conditions affecting the existence of steady states

Abstract

An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In this scheme, the density matrix of the device region is propagated according to the Liouville-von Neumann equation. The semi-infinite leads give rise to dissipative terms in the equation of motion which are calculated from first principles in the wide band limit. In contrast to earlier {\em ab-initio} implementations of this formalism, the Hamiltonian is here approximated by a density expansion in the spirit of the density functional based tight-binding (DFTB) method without introducing empirical parameters. Results are presented for two prototypical molecular devices and compared to calculations at the full TDDFT level. The issue of non-existence of a steady state under certain conditions is also briefly touched on.