It may be possible to reduce the dimensionality of the thermal conductivity calculation; either taking advantages of symmetries and/or using properties of the normal modes and how they relate to one another.
...We realize this is a vaguely presented issue. It's more of a theory issue than a code one.
There may be something there in the knowledge that the thermal conductivity goes to zero if the hot/cold baths are equal in temperature (no thermal gradient). There are effectively two sums that give the same values (that are actually negatives of each other).
There could really be something there that Dr. Mullen is lobbing at me.
It may be possible to reduce the dimensionality of the thermal conductivity calculation; either taking advantages of symmetries and/or using properties of the normal modes and how they relate to one another.
...We realize this is a vaguely presented issue. It's more of a theory issue than a code one.
There may be something there in the knowledge that the thermal conductivity goes to zero if the hot/cold baths are equal in temperature (no thermal gradient). There are effectively two sums that give the same values (that are actually negatives of each other).
There could really be something there that Dr. Mullen is lobbing at me.