Journal article · Preprint article
Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures
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.
Language: | English |
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Year: | 2018 |
Pages: | 25LT01 |
ISSN: | 1361648x and 09538984 |
Types: | Journal article and Preprint article |
DOI: | 10.1088/1361-648X/aac4dd |
ORCIDs: | Papior, Nick Rübner , 0000-0003-3610-3231 and Brandbyge, Mads |