Preprint

FZJ-2016-00916

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Quantum Monte Carlo Calculations for Carbon Nanotubes

Luu, T. (Corresponding author)FZJ* ; Lähde, T.FZJ*

2015

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Please use a persistent id in citations: http://hdl.handle.net/2128/9821

Abstract: We show how lattice Quantum Monte Carlo can be applied to the 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. Our lattice Hamiltonian is closely related to the hexagonal Hubbard model augmented by a long-range electron-electron interaction. We apply our method to the single-quasiparticle spectrum of the (3,3) armchair nanotube configuration, and consider the effects of strong electron-electron correlations. Our approach is equally applicable to other nanotubes, as well as to other carbon nanostructures. We benchmark our Monte Carlo calculations against the two- and four-site Hubbard models, where a direct numerical solution is feasible.

Note: 51 pages, 16 figures

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Contributing Institute(s):

1. Theorie der Starken Wechselwirkung (IAS-4)
2. Theorie der starken Wechselwirkung (IKP-3)

Research Program(s):

1. 511 - Computational Science and Mathematical Methods (POF3-511) (POF3-511)

Appears in the scientific report 2015

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