New Article published in Computing in Science and Engineering

posted Feb 22, 2012, 11:23 AM by Derek Stewart
The paper, "A Cautionary Tale of Two Basis Sets and Graphene", was just published in the March/April 2012 issue of Computing in Science and Engineering.  This article resulted from some initial work I was doing for a graphene oxide project a few years back.  I noticed that the density of states calculated using a plane wave code (Quantum Espresso) and a localized orbital approach (Siesta) differed for some of the conduction bands.  The paper explains the reason for this difference and how it could affect interpretation of characterization techniques and electronic transport predictions.  A preprint of the article is also available on my publications page.

D. A. Stewart, "A Cautionary Tale of Two Basis Sets and Graphene", Computing in Science and Engineering, 14, 55 (2012).