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Issue No.02 - March-April (2012 vol.14)
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
Derek Stewart, "A Cautionary Tale of Two Basis Sets and Graphene", Computing in Science & Engineering, vol.14, no. 2, pp. 55-59, March-April 2012, doi:10.1109/MCSE.2011.54
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