Dear Roland, I appreciate your answer! I started reading that paper but they don't say why such a contour is chosen; they only mention it. Moreover, I didn't found that contour anywhere (but in the paper you suggested) My purpose is to understand why the nonequilibrium calculation is performed that way and what parameters are relevant to make that part converge in transiesta calculations. The equilibrium part converges, my problem is with the nonequilirium one in some cases. Thank you once again; I hope someone dares to say something. Regards
Juan Manuel On Fri, Jun 1, 2012 at 4:26 PM, Roland Gillen <[email protected]> wrote: > Dear Juan, > > I believe, you can see the shape of the contour used for the integration in > this paper: > > http://prb.aps.org/abstract/PRB/v65/i16/e165401 > > Best regards, > Roland > > > On 1 June 2012 15:09, Juan Manuel Aguiar <[email protected]> > wrote: >> >> Dear Users, >> Can I assume that nobody understands this issue or knows a reference? >> Sincerely >> >> Juan Manuel >> >> On Thu, May 31, 2012 at 4:47 PM, Juan Manuel Aguiar >> <[email protected]> wrote: >> > Dear Siesta Users, >> > I'm trying to understand the particular shape chosen for the contour >> > integration for the density matrix in transiesta. I've already read >> > the paper where the method is explained [Phys. Rev. B 65, 165401 >> > (2002); pag 5, fig 2] but there the contour is only mentioned, not >> > explained. I didn't find this contour in the literature I've found >> > about contour integration in NEGF calculations. >> > >> > I think that the answer must be very easy for the well documented >> > user, so I ask you to share with me your knowledge or a reference >> > where this particular shape for the contour integration is justified. >> > >> > Regards >> > >> > Juan Manuel > >
