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


From: Nicolas Leconte <lecontenicolas@...24...>
Date: Tue, 27 Jun 2017 18:07:49 +0900

Axel, I've looked at the Kolmogorov Crespi implementation. It helped me get some better understanding of my rather vague question. 

So, to rephrase, my question is if there already exists an implementation where the potential is given based on the relative position of the top 2D layer with respect to the bottom 2D layer (relative position of the top atoms with respect to the substrate)? That would greatly help me implementing my own _expression_ (creating my own .cpp file) without having to understand all the inner workings of LAMMPS.

However, from what I've seen in the list of available user contributions, everything is based on the distance (and possibly angle) of two (three) atoms, leading to pairwise interactions.

Regards,
Nicolas

On Tue, Jun 27, 2017 at 3:30 PM, Nicolas Leconte <lecontenicolas@...24...> wrote:
@Steve. Thanks for this clarification.

@Axel, thanks for the references. I may help me to implement by own potential.

On Mon, Jun 26, 2017 at 10:01 PM, Axel Kohlmeyer <akohlmey@...33....24...> wrote:


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).


​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.