[CPMD-list] way to calculate the energy flux of a system?

[Tengfei Luo]

Dear all:
I'm working on a nanoscale heat transfer problem using CPMD. I want to perform a constant temperature MD run and calculate the heat flux in the system. Anybody has any idea on how to get the heat flux? 

I know that in classical MD the instant heat flux can be calculated as the time derivative of sum(Ri*Ei) with Ri being the coordinate of  atom i and Ei being the total energy of atom i. However, as the there is no empirical potential in ab-initio MD, the total energy of an atom is not availible. Do you have any suggestion on how to get the energy flux? If I am forced to modify the code, can you advise which part of the code would be the most important to look at? I shall appreciate any help!

Sincerely,

T. Luo
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