Transport in molecular states language: Generalized quantum master equation approach

TL;DR

This paper introduces a generalized quantum master equation approach for modeling transport in molecular junctions using many-body states, offering a simplified yet effective framework compared to traditional methods.

Contribution

It presents a novel ansatz in Liouville space that reduces complex equations to a QME-like form, enhancing transport calculations in molecular systems.

Findings

The scheme is comparable to standard QME in accuracy.

Numerical examples demonstrate its applicability.

Provides a new perspective on many-body transport modeling.

Abstract

A simple scheme capable of treating transport in molecular junctions in the language of many-body states is presented. An ansatz in Liouville space similar to generalized Kadanoff-Baym approximation is introduced in order to reduce exact equation-of-motion for Hubbard operator to quantum master equation (QME)-like expression. A dressing with effective Liouville space propagation similar to standard diagrammatic dressing approach is proposed. The scheme is compared to standard QME approach, and its applicability to transport calculations is discussed within numerical examples.