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Re: [lammps-users] Moire potential implementation
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Re: [lammps-users] Moire potential implementation


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 26 Jun 2017 09:01:47 -0400



On Mon, Jun 26, 2017 at 6:00 AM, Nicolas Leconte <lecontenicolas@...24...> wrote:
Hi,

Not a regular LAMMPS user for now, but I was wondering if there is an easy, or not-so easy, way to implement a non-pairwise potential in LAMMPS. The model I have describes accurately the potential felt by one layer deposited on another bilayer. 

Its parameters are the interlayer distance as well as the displacement given by x and y coordinates of an atom in the top layer with respect to the bottom layer, thus providing information for any stacking possible stacking configuration encountered in a moire system.

I have looked into the manual as well as existing threads, but I have not found much beyond the implementation of simple pairwise potentials (or simple improvements thereupon).

​you may want to check out this:
http://lammps.sandia.gov/doc/pair_kolmogorov_crespi_z.html

​structural biases have also been implemented as fixes, e.g. these:



​axel.​

 

Any suggestion or reference to existing attempts to do this before I dive into the source code?

Thank you.

Regards,
Nicolas

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--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.