Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures

Nick Rübner Papior*, Gaetano Calogero, Mads Brandbyge

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures in density functional theory calculations using a minimal LCAO (linear combination of atomic orbitals) basis set. By comparing plane wave basis calculations, we show how these states can be captured by adding long-range orbitals to the standard LCAO basis sets for the extreme cases of planar sp2 (graphene) and curved carbon (C60). In particular, using Bessel functions with a long range as additional basis functions retain a minimal basis size. This provides a smaller and simpler atom-centered basis set compared to the standard pseudo-atomic orbitals (PAOs) with multiple polarization orbitals or by adding non-atom-centered states to the basis.
Original languageEnglish
Article number25LT01
JournalJournal of Physics Condensed Matter
Issue number25
Number of pages4
Publication statusPublished - 2018


  • LCAO
  • Basis set
  • DFT
  • Band structure
  • Graphene
  • C60


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