Issue No. 02 - March-April (2012 vol. 14)
DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/MCSE.2011.54
Derek Stewart , Cornell University
<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>
Density functional theory, basis set, graphene, electronic structure, computational materials science, scientific computing
D. Stewart, "A Cautionary Tale of Two Basis Sets and Graphene," in Computing in Science & Engineering, vol. 14, no. , pp. 55-59, 2011.