Re:Electronic Structure of LK-99
by xorbax on Tuesday August 01, 2023 @11:56PM
(#36966773)
If DFT agrees with reality, it's fine
If it produces unphysical nonsense, you can always say "You should have considered xyz!"
Computational chemistry inherently cannot consider everything we understand about chemistry or physics or consider beyond certain scales, so its accuracy and precision are limited. You have to constrain the space properly, which makes people a little dismissive.
If it produces unphysical nonsense, you can always say "You should have considered xyz!"
Computational chemistry inherently cannot consider everything we understand about chemistry or physics or consider beyond certain scales, so its accuracy and precision are limited. You have to constrain the space properly, which makes people a little dismissive.