Looking for a similar many body potentials

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1

I am working on the following potential.

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I have tabulated the first term of the potential, but the second part is a many body potential with rho being the density of s-band electrons.

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I was wondering if anyone knows of any potentials in lammps with a similar term. I was also looking at possibly using the fix qeq command and was unsure if that would be useful.

Thank you,
Julian

2

The computational process for this looks similar to EAM to me; albeit with less communication. If you use a half neighbor list you’d need to reverse comm the per particle density for atoms near task subdomain boundaries in a manner similar to EAM. You can take a look at pair_eam.cpp for details.

Adrian Diaz

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