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

From: Nicolas Leconte <lecontenicolas@...24...>
Date: Mon, 26 Jun 2017 19:00:22 +0900


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).

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

Thank you.