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, but to the tale). The calculation in the tale is perfectly amenable to Siesta with a very reasonable degree of accuracy, if using it professionally.
Best Emilio On 17 Sep 2015, at 16:19, Abraham Hmiel <[email protected]> wrote: > 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/das248/index_files/cautionary_tale_of_two_basis_sets_and_graphene.pdf > > Cheers, > Abraham Hmiel > > On Thu, Sep 17, 2015 at 1:12 AM, Monica Garcia <[email protected]> wrote: >> 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 reduced graphene oxide; E. Gracia >> Espino, G. Hu, A. Shchukarev, and T. Wagberg, J. Am. Chem. Soc. (2014), 136, >> 6626. >> >> - Quantum transport in chemically modified two-dimensional graphene; N. >> Leconte, A. Lherbier, F. Varchon, P. Ordejon, S. Roche, and J.-C. Charlier, >> Phys. Rev. B 84, (2011) 235420. >> >> - The potential of graphene nanoribbons (GNR’s) as molecular-scale sensors; >> R. Chowdhury, S. Adhikari, P. Rees, S. P. Wilks and F. Scarpa, Phys. Rev. B >> 83, (2011) 045401. >> >> I hope you find them useful, >> >> >> Regards, >> Mónica >> >> >> Mónica García-Mota >> Simulations Manager >> Tolosa Hiribidea 76 | 20018 Donostia - San Sebastián | Spain >> T.: +34 943 57 40 68 | [email protected] | www.simune.eu >> >> On 17 Sep 2015, at 09:51, RAJAN SINGH <[email protected]> wrote: >> >>> 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 enlighten me with your comments. >>> >>> Thank You. > > > > -- > Abraham Hmiel, Ph. D. > http://abehmiel.net/about > -- Emilio Artacho CIC Nanogune Consolider, and Cavendish Laboratory, University of Cambridge Tolosa Hiribidea 76, E-20018 Donostia - San Sebastián, Spain, [email protected], +34 943 574 4000, http://theory.nanogune.eu
