Using Tersoff (Intralayer) + LIP (Interlayer) Potentials for hBN/Graphene Bilayer in GPUMD

[Donghua-un]

Hello, dear GPUMD users,

I am working on a bilayer system composed of h-BN and graphene, and I would like to model the interactions as follows:
Intralayer interactions: Using the Tersoff potential (for both graphene and h-BN layers).
Interlayer interactions: Using the LIP.
I have gone through the manual and searched for relevant examples, but I am still confused about how to correctly combine these two potentials in a single simulation. Could anyone please share an example input setup or guide me on how to implement both potentials simultaneously in GPUMD?
Any help would be greatly appreciated!

Best regards,
ABID

[BBBuZHIDAO]

Hi, it's a pity that GPUMD doesn't support Tersoff+ILP potential now. ILPs only combine with SW potential or NEP potential here.
For Gr/h-BN, there is another method to simulate: NEP+ILP (mode details in: https://arxiv.org/abs/2504.12985), achieved in GPUMD v4.0. Highly recommend to have a try. 😸

[Donghua-un]

Thank you so much for sharing the paper, @BBBuZHIDAO. I'm new to GPUMD, and I’ll carefully go through the paper you mentioned to better understand the methodology.

[Tingliangstu]

Hi, @Donghua-un. If you are only interested in Gr/Hbn heterostructure, you can directly use the NEP developed in this preprint https://arxiv.org/pdf/2502.13601. It does not require any other special operations and can be used as a regular NEP. It can directly describe multilayer graphene, multilayer Hbn, and their heterostructures. Here, we directly fitted the long-range dispersion interaction from MBD.
You can refer to https://arxiv.org/pdf/2502.13601 and the nep.txt is attached (see below).

If you are interested in other heterojunctions or multilayer materials, it is recommended to use NEP+ILP (https://arxiv.org/abs/2504.12985).

nep.txt

[Donghua-un]

@Tingliangstu noted. Thank you so much for sharing the paper. I will try implementing the NEP potential, and if I encounter any issues, I’ll reach out to you again.

[BBBuZHIDAO]

@Donghua-un We have updated the hybrid Tersoff+ILP potential in master branch, maybe you are interested. The details are in PR #1062 .