Many-body heat flux correction

[rfhari]

Hi @yury-lysogorskiy

I am currently exploring to use the PACE framework to predict the thermal conductivity of AlGaN alloys using the Green-Kubo method (by performing equilibrium molecular dynamics simulations). So I was just wondering how are multi-body heat flux corrections (the atomic virial terms) handled in the implementation of PACE interface with LAMMPS? should I write a wrapper based on the the forces predicted by PACE?

few relevant papers (maybe):

• Heat transport in liquid water from first-principles and deep neural network simulations
• Force and heat current formulas for many-body potentials in molecular dynamics simulations with applications to thermal conductivity calculations

[yury-lysogorskiy]

Hi @rfhari , thank you for using PACE!

We explicitly provide "pair" forces for each atom to LAMMPS (https://github.com/lammps/lammps/blob/develop/src/ML-PACE/pair_pace.cpp#L223) so, I would assume that atomic virials also should be computed by LAMMPS correctly.

Please, check it and let us know if it work.

Regards, Yury