Finding some new combination or iteration in the literature and running DFT is the kind of thing a senior undergraduate or first year grad student typically does (and typically with Claude anyway these days). (And yes, they'd probably use Quantum Espresso to start, like this writeup and its agent does). They'd probably show it at a weekly lab meeting where it would get ripped apart. And they would not be blasting a preliminary calculation around the world as if they'd made a new discovery.. but hey, we're in a brave new world; maybe they should!