Journal Article

FZJ-2017-01542

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*

2016
Inst. Woodbury, NY

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Please use a persistent id in citations: http://hdl.handle.net/2128/13791  doi:10.1103/PhysRevB.93.155106

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.

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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 2016

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Database coverage:
; ; ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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