We are trying to calculate the thermal conductivity of GST, and wondering if the GAP potential can be used to describe the heat transfer process inside the crystal GST, under the LAMMPS platform. For all known, the contribution of electron to heat transfer process can mislead the calculation result of thermal conductivity. Hoping someone can help us, thanks a lot!
What is GST?
This statement makes no sense in two ways: a) LAMMPS does classical MD, so there are no electrons (except when using the EFF or AWPMD packages), b) if you would have a system where electrons contribute significantly to heat transfer, why should it be misleading to include their contribution? I would say the logic works the other way around.
Thank you for your reply. GST is the abbreviation of Ge2Sb2Te5, which is one kind of phase change memory material. My appology for not stating my question clrealy, but your answer has solved my query, LAMMPS cannot describe electrons without using the two packages mentioned in your reply. Thanks a lot!