[denhaus]

This is a calculation with density functional theory (DFT). Props to the tweet author for mentioning this work, but it doesn’t seem like he knows much about the physics of materials because the explanation re: band theory in the tweet is (imho) not good. For those not familiar with materials physics, the fact that bands cross the fermi level does not make it a superconductor, it makes it a metal; the interesting finding here is that there are isolated (ie, far from other bands’ energies) and flat (ie, non dispersive) d-band states which is related to superconductivity

Anyways props to Sinead for doing the work here. Having a theoretical understanding of why LK99 behaves why it does (if it does) will be important for its optimization and commercialization. Briefly reading over the methods it seems(?) like it was quickly done with a GGA functional (given there is a +U correction) rather than a hybrid functional so this was probably not “heavy compute” as the tweet author would have you believe. OP it may be productive to just link directly to Sineads publication rather than this tweet

For reference I also work at LBL on computational materials, I have met Sinead on several occasions and she is very legit.

[denhaus]

Oops, seems like author actually has studied superconductors in the past so first part of my comment should be retracted. However I stand by the part in that I don’t think his explanation is good