Time-dependent framework for energy and charge currents in nanoscale systems

TL;DR

This paper develops an extended auxiliary-mode approach to accurately compute time-dependent charge and energy currents in nanoscale systems, enabling analysis of complex molecular devices beyond simple models.

Contribution

It introduces a novel extension of the auxiliary-mode method to include energy current calculations for arbitrary time-dependent scenarios.

Findings

Successfully applied to a single-level system and benzene ring.

Demonstrates versatility for complex molecular device analysis.

Provides a practical tool for time-dependent nanoscale transport studies.

Abstract

The calculation of time-dependent charge and energy currents in nanoscale systems is a challenging task. Nevertheless it is crucial for gaining a deep understanding of the relevant processes at the nanoscale. We extend the auxiliary-mode approach for time-dependent charge transport to allow for the calculation of energy currents for arbitrary time-dependencies. We apply the approach to two illustrative examples, a single-level system and a benzene ring, demonstrating its usefulness for a wide-range of problems beyond simple toy models, such as molecular devices.