Extracting the Single-Particle Gap in Carbon Nanotubes with Lattice Quantum Monte Carlo

TL;DR

This paper demonstrates how lattice Quantum Monte Carlo simulations can accurately compute the electronic properties of carbon nanotubes, particularly the single-particle gap, accounting for strong electron-electron interactions.

Contribution

It introduces a novel application of lattice QMC methods, borrowed from lattice QCD, to study correlated electronic properties in carbon nanotubes, providing a new computational approach.

Findings

Successfully calculated the Mott insulating gap in large diameter nanotubes.

Validated simulation results against empirical data.

Showed the effectiveness of lattice QMC in strongly correlated electron systems.

Abstract

We show how lattice Quantum Monte Carlo simulations can be used to calculate electronic properties of carbon nanotubes in the presence of strong electron-electron correlations. We employ the path integral formalism and use methods developed within the lattice QCD community for our numerical work and compare our results to empirical data of the Anti-Ferromagnetic Mott Insulating gap in large diameter tubes.