heat/flux problem in many body potential

Dear LAMMPS users,

I'd like to use Green-Kubo to calculated thermal conductivity in CNT/Graphene system.

However, some study, https://doi.org/10.1103/PhysRevB.92.094301
, points out "heat current implanting in LAMMPS is described by two-body potential and not recommend in many body potential."

The deviation of thermal conductivity calculation between two formulas are obvious, especially in low dimensional systems

The problem is come from the derivation of heat current formula between two body potential and many body potential.

Based on the study, does LAMMPS has any modification of heat/flux function?

Many thanks

WeiJen Chen

There haven’t been any new additions to thermal conductivity options

in LAMMPS to address these manybody issues.