Electron Transport from Quantum Kinetic Monte Carlo Simulations

TL;DR

This paper introduces an exact quantum kinetic Monte Carlo method for simulating electron transport in 1D interacting Fermion models, capable of real-time analysis and material property prediction.

Contribution

The paper presents a novel real-time quantum kinetic Monte Carlo approach applicable to general 1D Fermion models, integrating with DFT and Wannier functions for material transport predictions.

Findings

Successful application to $ ext{α}$-quartz dielectric breakdown

Method accurately captures time-dependent electron dynamics

Potential for predicting transport in complex materials

Abstract

An exact Quantum Kinetic Monte Carlo method is proposed to calculate electron transport for 1D Fermi Hubbard model. The method is directly formulated in real time and can be applied to extract time dependent dynamics of general interacting Fermion models in 1D. When coupled with Density Functional Theory and Maximally Localized Wannier Functions, our method can be used to predict electron transport in materials in presence of interfaces. The first application of our method on case study of $\alpha$-quartz dielectric breakdown seems promising.