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A Cautionary Tale of Two Basis Sets and Graphene

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1 Author(s)
Stewart, Derek A. ; 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.

Published in:

Computing in Science & Engineering  (Volume:14 ,  Issue: 2 )