Search For:

Displaying 1-1 out of 1 total
A Cautionary Tale of Two Basis Sets and Graphene
Found in: Computing in Science and Engineering
By Derek Stewart
Issue Date:March 2012
pp. 55-59
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 f...
 
 1