Referenced Items are not available for this document.
Density functional theory is a leading approach for simulating materials. However, the basis set used in calculations can directly affect our understanding of a material. By comparing two basis sets for graphene, this highlights an important subtle point for computational materials science and how it can affect interpretation of characterization techniques and electronic transport predictions.
Published in:
Computing in Science & Engineering
(Volume:14
,
Issue:
2
)
Date of Publication: March-April 2012
- Page(s):
- 55 - 59
- ISSN :
- 1521-9615
- INSPEC Accession Number:
- 12571236
- Digital Object Identifier :
- 10.1109/MCSE.2011.54
- Product Type:
- Journals & Magazines
- Date of Publication :
- 12 May 2011
- Date of Current Version :
- 01 March 2012
- Issue Date :
- March-April 2012
- Sponsored by :
- American Institute of Physics
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