Dear Steve,
Would you please introduce the paper which contains heat flux formula
that has been explained in the manual?
Thanks a lot
Farrokh
If you mean the formulas on the compute heat/flux
doc page, I think those are in standard texts for
the Green-Kubo method. The method to compute
those formulas from the per-atom energy and stress
was worked out by German Samolyuk and Reese
Jones, as I recall. I've CCd them both - they
may wish to comment further.
Steve
I believe that this is correct reference
THE JOURNAL OF CHEMICAL PHYSICS 130, 204106 (2009)
Best,
German