[QE-users] Can QE be used to compute electronic conductance of explosive gas products?

[Dick Martin]

Dear All,

I posted this on Thursday 24 October, but I also wanted to ask if you do not know the answer do you know someone who might know and I could contact them?

Is it possible to use QE to compute electronic conductance of explosive gas products (small gas molecules, like CO2, H2O, N2, perhaps some transient gas species)?

It looks like QE has the Kubo-Greenwood post-processing module which can be used to compute  e-conductivity.  And I see  that people have used QE to model plasma. So perhaps QE can compute electronic conductance of explosive gas products?

Thanks,
Dick Martin
Carnegie Mellon

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