I have a student who wants to look at charge transfer between a 2D Carbon Nitride compound and a thin film of an insulator (TiO2). I have read some of the literature that has been used for similar calculations and was surprised to see that the PBE functional was used. I have mostly dealt with bulk inorganic materials and had the impression that B3LYP was the functional of choice for molecular interactions. Does anyone have any thoughts on this. As a second part of the question, as I am aware how painful the integrations in B3LYP are in terms of time, I was curious about thoughts about using the R2Scan hybrid functional as a compromise between B3LYP and PBE. Any options or experience on the matter?
B3LYP vs. R2Scan potentials for 2D heterointerfaces
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paulfons
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michael_wolloch
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Re: B3LYP vs. R2Scan potentials for 2D heterointerfaces
Dear paulfons,
Since it fits better, I moved this topic to the From users for users Forum section. The question of which functional and what level of theory to use, needs to be answered for every study. I can only invite other users to share their experiences here and encourage a lively discussion.
Cheers, Michael