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

From: Huang <nongyanhuang@...223...>
Date: Fri, 18 Aug 2017 03:50:24 +0800 (CST)

Hi Ray,
Thanks for your reply!
Actually, things are not so simple because one needs to calculate local normals for atom i and j when calculating the energy and force between them. To calculate the normals, a full neighbor list is required and all pairs should be included, so it's quite similar to many-body potential although there is no interaction within one layer. This is the reason why I want to start with AIREBO potential:)
But it seems I need to find another way.


At 2017-08-18 02:26:09, "Ray Shan" <rshan@...1795...> wrote:

The potential by Leven et al is a pure two-body potential that only depends on pairwise interactions.  It might be much easier for you to start from the lj/cut pair_style.  You just need to change the repulsive and attractive terms.  There is no need to start from the 4-body, over-complicated AIREBO potential for this implementation.


T. Ray Shan, Ph.D.   |   Support Scientist
MATERIALS DESIGN - San Diego, California, USA
Direct +1.760.495.4924, ext. 219 |

On 8/17/17, 3:43 AM, "Huang" <nongyanhuang@...223...> wrote:

Hi Axel,
I see. Thanks!


At 2017-08-17 18:34:24, "Axel Kohlmeyer" <akohlmey@...24...> wrote:

On Thu, Aug 17, 2017 at 6:16 AM, Huang <nongyanhuang@...223...> 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@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.