Dear All,
I am trying to calculate thermal conductivity of a Si/Ge nanocomposite using the Green Kubo method. But the heat current autocorrelation function displayed large oscillations and it is difficult to estimate visually the plateau corresponding to the thermal conductivity. To filter these oscillations, Landry et. al (E. Landry, M. Hussein, A. McGaughey, Phys. Rev. B 77 (2008) 184302) proposed an alternative expression for the heat current vector (Eq.7 in Phys. Rev. B 77 (2008) 184302). Unfortunately, I am not familiar with C++ and I cannot to incorporate Landry expression in LAMMPS. Can anyone please help me how to realize this algorithm? It would be of great help to me if you can guide me with your valuable suggestions.
Thanks in advance.
VK.
Unless there is someone who is also in dire need of this exact same method, chances of finding someone to work for you to implement this into LAMMPS is quite slim. Most of the new features and functionalities in LAMMPS are contributed by users when they needed something that was not available.
The method described in Landry et all seems like an NEMD method. Have a look at examples in /examples/HEAT and /examples/KAPPA for muller-plathe and hex/a methods. Study how these two are different from the method described in Landry et al and make necessary changes.
Unless there is someone who is also in dire need of this exact same method,
chances of finding someone to work for you to implement this into LAMMPS is
quite slim. Most of the new features and functionalities in LAMMPS are
contributed by users when they needed something that was not available.
yeah, i would agree, that it will probably be faster to learn proper
C++ programming and implement a feature you want to see in LAMMPS
yourself, unless this is a feature with wide appeal and usefulness
(which doesn't seem to be given here). but even for features with wide
appeal, they compete with other wide appeal features and stuff that is
more fun to do for the attention of developers.
there are two other options:
1) you can try and solicit a collaborator with proper C++ programming
knowledge, but then you'll have to offer that collaborator a
sufficient merit, which means that the project you need this feature
for is really attractive to somebody and you have to be willing to
share the credit on publications resulting from the collaboration
accordingly.
2) you can try to contract a programmer and offer adequate monetary
remuneration for programming services rendered.