Quantum computing experts claim computing properties of Femoco is impossible with classical computing and if you could do it you could revolutionize fertilizer synthesis. Turns out you can do it with DFT fine but almost no one cares.
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@TimothyDuignan
In fairness, testing a DFAs ability to get the location of energy minima right isn't a very stringent test of the DFA. It's the relative energetics that matter. The article (or at least this snippet) seems to be committing one of my most disliked sins of compchem.
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@timgould_scienc
Yeah, although very hard to validate barrier heights etc. experimentally. But just found this one also where they apparently can estimate the full FCI for FeMoCo:
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@TimothyDuignan
Depends on what you want to calculate. The crucial unsolved problem with FeMoCo is the reaction mechanism for nitrogen fixation. I don't believe DFT is accurate enough in this regard
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@ixfoduap
I think the errors associated with the continuum solvent or MM model used to treat the surroundings will be a much bigger problem than the functional. But apparently we can approximate the full CI for it now so we should know soon enough:
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@TimothyDuignan
I do agree that there is too much hype around quantum. Applications are still some way off. The problem is that governments want us to produce something in the next 5 years.
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