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Issue No. 02 - March-April (2012 vol. 14)
ISSN: 1521-9615
pp: 55-59
Derek Stewart , Cornell University
ABSTRACT
<p>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.</p>
INDEX TERMS
Density functional theory, basis set, graphene, electronic structure, computational materials science, scientific computing
CITATION

D. Stewart, "A Cautionary Tale of Two Basis Sets and Graphene," in Computing in Science & Engineering, vol. 14, no. , pp. 55-59, 2011.
doi:10.1109/MCSE.2011.54
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