Journal
COMPUTING IN SCIENCE & ENGINEERING
Volume 14, Issue 2, Pages 55-59Publisher
IEEE COMPUTER SOC
DOI: 10.1109/MCSE.2011.54
Keywords
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Funding
- US National Science Foundation
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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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