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Re: [lammps-users] Structure of AIREBO potential
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Re: [lammps-users] Structure of AIREBO potential

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Thu, 17 Aug 2017 06:34:24 -0400

On Thu, Aug 17, 2017 at 6:16 AM, Huang <nongyanhuang@...5496.....> wrote:
Hi all,
Recently, I'm trying to implement the Interlayer Potential for Graphene/h‑BN Heterostructures (Leven, I.; Maaravi, T.; Azuri, I.; Kronik, L.; Hod, O. J Chem Theory Comput 2016, 12, 2896-905.) into LAMMPS. 
Because this potential is dependent on the local normals, I need to include all pairs to calculate them, which is similar to many-body potentials. Since the geometry of graphene and hexagonal boron nitride (h-BN) is quite similar, I think a potential similar to airebo potential may work for this potential. 
Basically, what I want to do is to replace the LJ potential in present AIREBO potential with the interlayer potential for Graphene/h‑BN. The difference is that there are four atom types in the new potential (C,H,B,N) instead of two (C and H). To my limited knowledge about AIREBO potential, I'm not sure whether the structure of AIREBO potential can be extended for more atoms types. Does any one know about it? 

​extending ​the airebo pair style to support more than 2 atom types is going to be a major undertaking. there are plenty of places and data structures where explicitly or implicitly is assumed, there are only 2 atom types. if you go over the code line by line, it should become quite obvious, but there are some constructs where it becomes visible only after staring at the code for a while or wondering why certain constructs are the way they are.


Thank you in advance!



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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.