Dear Victor,
I think there is nothing fundamentally wrong with calculating DOS from
snapshots obtained from finite T MD. I also have seen this once in the
literature from the work of Prof. A. Selloni group on TiO2/water interfaces
somewhere around 2010.
One could argue that even the single particle Kohn Sham DOS obtained for a
relaxed structure are meaningless but a lot of the researchers in
computational materials pragmatically accept it as an insightful tool. My
opinion is one can compute, think, and interpret but keep in mind that DFT is a
ground state theory.
Mostafa
MIT
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