[Pw_forum] DOS Without 'Relax' ?

[Mostafa Youssef]

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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