Dear Abraham
The tale you mention shows that a particular basis is not adequate
for the problem at hand (oxygen on graphene), not that LCAO
or Siesta don't work for it. The two statements are very different
and one should be careful in drawing such kind of conclusions
(I am not referring to you,
Dear Rajan,
Although SIESTA has a well-documented history of studying graphene's
transport and interface properties, one caveat regarding the locality of
the LCAO basis set and its consequences is written about here in this
article by Derek Stewart of Cornell:
https://courses.cit.cornell.edu/das24
Dear Rajan,
Here you have some references in which SIESTA was used to simulate different
Graphene properties,
- Comparison of the electronic transport properties of metallic graphene and
silicene nanoribbons; S. Yamacli, J. Nanopart. Res. (2014) 16.
- The interaction of metallic clusters on
Dear Sir/Madam
I want to use Siesta for my research work. I want to use it for study the
Graphene and its interface with different materials. Can you suggest me
some tutorials regarding that. I also want to know what are the limitations
of using Siesta for Graphene interface study?
Please enlight
