periodic boundary conditions on the lead
Dear Colleagues, There has already been a discussion on this subject back in 2014, (https://www.mail-archive.com/kwant-discuss@kwant-project.org/msg00124.html) but I am not quite sure I understand the proper solution. I made a lead with rectangular unit cell and naive attempt to make periodic boundary conditions gives a error: "Further-than-nearest-neighbor cells are connected by hopping". The only solution I can think of, is to introduce an auxiliary 1-D lattice made of the atoms along the edge and introduce hopping from this 1D chain to the edge atoms of 2D lead. Hope it will work. Are there any better solutions? Thanks, Sergey
Hi Sergey,
Dear Colleagues, There has already been a discussion on this subject back in 2014, (https://www.mail-archive.com/kwant-discuss@kwant-project.org/msg00124.html)
but I am not quite sure I understand the proper solution. I made a lead with rectangular unit cell and naive attempt to make periodic boundary conditions gives a error: "Further-than-nearest-neighbor cells are connected by hopping". The only solution I can think of, is to introduce an auxiliary 1-D lattice made of the atoms along the edge and introduce hopping from this 1D chain to the edge atoms of 2D lead. Hope it will work. Are there any better solutions?
I didn't reply before because I didn't really understand what you were trying to do. If I understand correctly you want to simulate a system that has periodic boundary conditions in the y direction, and consists of 2 leads (in the x direction) connected to a scattering region (which presumably also has the periodic boundary condition). To apply periodic boundary conditions you just need to add hoppings from the sites on the lower edge of the system to the upper edge. Alternatively have you tried using Christoph's wraparound module [1]? This will take a Builder with N-D translational symmetry and produce a builder with 0 translational symmetries (or 1 if you want to leave 1 translational direction intact, e.g. for building a lead). Without more information (a script) it is difficult to advise you further about specific problems. Happy Kwanting, Joe [1]: https://gitlab.kwant-project.org/cwg/wraparound/blob/master/wraparound.py
participants (2)
-
Joseph Weston
-
Sergey Slizovskiy