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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Abstract

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
Volume30
Issue number25
Number of pages4
ISSN0953-8984
DOIs
Publication statusPublished - 2018

Keywords

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

Cite this

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title = "Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures",
abstract = "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.",
keywords = "LCAO, Basis set, DFT, Band structure, Graphene, C60",
author = "Papior, {Nick R{\"u}bner} and Gaetano Calogero and Mads Brandbyge",
year = "2018",
doi = "10.1088/1361-648X/aac4dd",
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Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures. / Papior, Nick Rübner; Calogero, Gaetano; Brandbyge, Mads.

In: JOURNAL OF PHYSICS-CONDENSED MATTER, Vol. 30, No. 25, 25LT01, 2018.

Research output: Contribution to journalJournal articleResearchpeer-review

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T1 - Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures

AU - Papior, Nick Rübner

AU - Calogero, Gaetano

AU - Brandbyge, Mads

PY - 2018

Y1 - 2018

N2 - 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.

AB - 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.

KW - LCAO

KW - Basis set

KW - DFT

KW - Band structure

KW - Graphene

KW - C60

U2 - 10.1088/1361-648X/aac4dd

DO - 10.1088/1361-648X/aac4dd

M3 - Journal article

VL - 30

JO - Journal of Physics: Condensed Matter

JF - Journal of Physics: Condensed Matter

SN - 0953-8984

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