Real-Time Diagrammatic Monte Carlo for Nonequilibrium Quantum Transport

TL;DR

This paper introduces a real-time diagrammatic Monte Carlo method for simulating nonequilibrium quantum transport in impurity models, enabling accurate analysis of nanoscale molecular devices and vibrational effects.

Contribution

It presents a novel diagrammatic Monte Carlo approach for real-time nonequilibrium quantum transport, extending computational capabilities to complex molecular systems.

Findings

Successfully benchmarks on a non-interacting resonant level model.

Demonstrates application to vibrationally coupled molecular transport.

Provides insights into zero-temperature non-equilibrium dynamics.

Abstract

We propose a novel approach to nonequilibrium real-time dynamics of quantum impurities models coupled to biased non-interacting leads, such as those relevant to quantum transport in nanoscale molecular devices. The method is based on a Diagrammatic Monte Carlo sampling of the real-time perturbation theory along the Keldysh contour. We benchmark the method on a non-interacting resonant level model and, as a first non-trivial application, we study zero temperature non-equilibrium transport through a vibrating molecule.