Garnet Chan's commentary on the nitrogenase FeMo-cofactor for QC

Garnet Chan's group at caltech recently published a preprint “Classical solution of the FeMo-cofactor model to chemical accuracy and its implications’’. He has a blog post up discussing the take that the QC community has had on this problem. What I gather from this is that: Electronic structure calculations of the FeMo-cofactor would not have led to us being able to use a nitrogenase based chemical process to replace the haber bosch process even if it had been done a quantum computer before a classical computer Nitrogenase based chemical approaches would consume more energy than the haber bosch process, the only workaround would be if we could find a new chemical approach similar to the nitrogenase process thats better than haber bosch --> from the get go this would never have resulted in the 1-2% flat reduction in global emissions or energy expenditure and still cannot yield that. Ultimately this leads me to believe that simulation of nitrogenase cannot be considered an example where quantum computing/simulation can significantly contribute to a positive economic/sustainability impact. I feel we need better and more accurate targets that we can cling to / talk about cause this is a lil cooked. submitted by /u/0xB01b [link] [comments]