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A comment on Origin of correlated isolated flat bands in LK99. Parent comment

Re:Origin of correlated isolated flat bands in LK99 by tired_and_awake on Tuesday August 01, 2023 @12:46AM (#36952429)
DFT scales horribly so it's phenomenally expensive to run. You have to have some other mechanism for knowing the general atomic layout before entering the DFT realm.

Once you know the atomic positions you can then do little perturbation simulations to model phonon dispersions or ask electron density questions.

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Re:Origin of correlated isolated flat bands in LK99 by rpep on Tuesday August 01, 2023 @03:25AM (#36953337)
There are linear scaling DFT codes but they’re not available under open source licensing, only a strange license:

https://onetep.org/

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Re:Origin of correlated isolated flat bands in LK99 by marcosdumay on Tuesday August 01, 2023 @11:19AM (#36957122)
What the fuck?

Linear scaling DFT is something way more impactful than room-temperature superconductors. What's next? "Hey, I've used my FTL spaceship to verify the material at those friendly alien's library"?

The fact that there has been no Nobel prize and we didn't spend a week around the web arguing "yes, it works!", "no, didn't work for me", "yes, I verified it!" highly implies that the site is trying to say something different than what we are understanding.

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Re:Origin of correlated isolated flat bands in LK99 by tired_and_awake on Tuesday August 01, 2023 @11:44PM (#36966724)
I'm not intimately familiar with it, just guessing this is some orbital free method that theyve refined. Nothing new, just another approximation that cant model some effects.
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Re:Origin of correlated isolated flat bands in LK99 by justinclift on Wednesday August 02, 2023 @04:52AM (#36968586)
Poking around the website, it seems to be owned by Dassault Systems and available for commercial licensing as part of their "Biovia Material Studio" product. PDF flyer about it here:

https://www.3ds.com/fileadmin/PRODUCTS-SERVICES/BIOVIA/PDF/b...

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