Hi Pouya, Thank you very much for your answer. I read your paper and I have a question.
As much as I now in ab-initio MD, the number of atoms are limited to about 100 atoms. In this paper, you have taken more than 1200 atoms! Is your method completely quantum MD? or maybe you have used some force field I don't know using force-field is implemented in siesta or not! Thank you. Zara On Tue, May 17, 2016 at 12:51 PM, Pouya Partovi <[email protected]> wrote: > Hi Zara, > > You can check out the following paper for the same simulation with SIESTA: > > Interplay between geometrical structure and electronic properties in > rippled free-standing graphene. Physical Review B, 83(16), 165434 (2011). > > Best, > Pouya > > > ----- Original Message ----- > From: "ZARA NBSH" <[email protected]> > To: [email protected] > Sent: Tuesday, May 17, 2016 9:34:57 AM > Subject: [SIESTA-L] Simulating graphene ripples using siesta MD > > > > Dear all, > I would like to simulate the graphene ripples using molecular dynamics. > Can I use MD package of siesta to do that? > > > Best regards, > Zara >
