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A Cautionary Tale of Two Basis Sets and Graphene
March-April 2012 (vol. 14 no. 2)
pp. 55-59
Derek Stewart, Cornell University

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.

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Index Terms:
Density functional theory, basis set, graphene, electronic structure, computational materials science, scientific computing
Citation:
Derek Stewart, "A Cautionary Tale of Two Basis Sets and Graphene," Computing in Science and Engineering, vol. 14, no. 2, pp. 55-59, March-April 2012, doi:10.1109/MCSE.2011.54
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